Skip to main content

Advertisement

SpringerLink
Log in

Characterization of titanium influences on structure and thermodynamic stability of novel C20-nTin nanofullerenes (n=1–5): a density functional perspective

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

In this survey, effects of titanium heteroatom(s) on structural parameters and thermodynamic stability of C20 fullerene and its C20-nTin derivatives (n = 1–5) are compared and contrasted, at DFT levels of theory. The results show that in going from C19Ti1 to C15Ti5, binding energy increases while absolute value heat of atomization decreases. According to vibrational frequency analysis, excepting C16Ti4-1, the other optimized structures give no imaginary frequency as true minima. The calculated binding energy of 887.12 kcal mol−1/atom displays C15Ti5 as the most thermodynamically stable heterofullerene. It has Cs symmetry and contains five titanium atoms alternatively in equatorial position. The substitutional doping of C20 fullerene leads to high Mülliken charge distribution upon the surfaces of the resulted heterofullerenes especially C19Ti1 as suitable hydrogen storage. The contour plots indicate the most negative electrostatic potential by red color for C atoms, whereas the most positive electrostatic potential by yellow color for Ti heteroatoms. The contour plots and multiwfn analysis exhibit charge transfer from titanium heteroatoms to the neighboring carbon atoms. Furthermore, the resulted electron density maps from multiwfn qualitatively confirm the contour plotʼs findings. The hydrogen adsorption is an endothermic process for C20 fullerene and exothermic process for C20-nTin heterofullerenes.

Graphical abstract

Major criteria examined for thermodynamic stability; from C19Ti1 to C15Ti5, binding energy and hydrogen adsorption increase while heat of atomization decreases.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7

Similar content being viewed by others

References

  1. Vessally E, Soleimani-Amiri S, Hosseinian A, Edjlali L, Bekhradnia A (2017) A comparative computational study on the BN ring doped nanographenes. Appl Surf Sci 396:740

    Article  CAS  Google Scholar 

  2. Nejati K, Hosseinian A, Edjlali L, Vessally E (2017) The effect of structural curvature on the cell voltage of BN nanotube based Na–ion batteries. J Mol Liq 229:167

    Article  CAS  Google Scholar 

  3. Safari L, Vessally E, Bekhradnia A, Hosseinian A, Edjlali L (2017) A DFT study on the sensitivity of two–dimensional BN nanosheet to nerve agents cyclosarin and tabun. Thin Solid Films 623:157

    Article  CAS  Google Scholar 

  4. Koohi M, Bastami H (2020) Structure, stability, MEP, NICS, reactivity, and NBO of Si–Ge nanocages evolved from C20 fullerene at DFT. Monatsh Chem 151:693

    Article  CAS  Google Scholar 

  5. Vessally E, Behmagham F, Massoumi B, Hosseinian A, Edjlal L (2016) Carbon nanocone as an electronic sensor for HCl gas: quantum chemical analysis. Vacuum 134:40

    Article  CAS  Google Scholar 

  6. Bashiri S, Vessally E, Bekhradnia A, Hosseinian A, Edjlali L (2017) Utility of extrinsic [60] fullerenes as work function type sensors for amphetamine drug detection: DFT studies. Vacuum 136:156

    Article  CAS  Google Scholar 

  7. Behmagham F, Vessally E, Massoumi B, Hosseinian A, Edjlali L (2016) A computational study on the SO2 adsorption by the pristine, Al, and Si doped BN nanosheets. Superlattice Microst 100:350

    Article  CAS  Google Scholar 

  8. Koohi M, Ghavami M, Haerizade BN, Zandi H, Kassaee MZ (2014) Cyclacenes and short zigzag nanotubes with alternanting Ge―C bonds: theoretical impacts of Ge on the ground state, strain, and band gap. J Phys Org Chem 27:735

    Article  CAS  Google Scholar 

  9. Hosseinian A, Bekhradnia A, Vessally E, Edjlali L, Esrafili MD (2017) A DFT study on the central–ring doped HBC nanographenes. J Mol Graph Model 73:101

    Article  CAS  PubMed  Google Scholar 

  10. Hosseinian A, Asadi Z, Edjlali L, Bekhradnia A, Vessally E (2017) NO2 sensing properties of a borazine doped nanographene: a DFT study. Comput Theor Chem 1106:36

    Article  CAS  Google Scholar 

  11. Nejati K, Hosseinian A, Bekhradnia A, Vessally E, Edjlali L (2017) Na–ion batteries based on the inorganic BN nanocluster anodes: DFT studies. J Mol Graph Model 74:1

    Article  CAS  PubMed  Google Scholar 

  12. Mirza B, Soleimani-Amiri S, Mirza M (2017) Reaching for [6]n SiC-cyclacenes and [6]n SiC-acenes: a DFT approach. J Phys Org Chem 31:3754

    Article  Google Scholar 

  13. Vessally E, Esrafili MD, Nurazar R, Nematollahi P, Bekhradnia A (2017) A DFT study on electronic and optical properties of aspirin–functionalized B12N12 fullerene–like nanocluster. Struct Chem 28:735

    Article  CAS  Google Scholar 

  14. Vessally E, Ahmadi E, Alibabaei S, Esrafili MD, Hosseinian A (2017) Adsorption and decomposition of formaldehyde on the B12N12 nanostructure: a density functional theory study. Monatsh Chem 148:1727

    Article  CAS  Google Scholar 

  15. Nejati K, Hosseinian A, Vessally E, Bekhradnia A, Edjlali L (2017) A theoretical study on the electronic sensitivity of the pristine and Al-doped B24N24 nanoclusters to F2CO and Cl2CO gases. Struct Chem 28:1919

    Article  CAS  Google Scholar 

  16. Prinzbach H, Weller A, Landenberger P, Wahl F, Worth J, Scott LT, Gelmont M, Olevano D, Issendorff BV (2000) Gas-phase production and photoelectron spectroscopy of the smallest fullerene, C20. Nature 407:60

    Article  CAS  PubMed  Google Scholar 

  17. Soleimani-Amiri S, Koohi M, Azizi Z (2018) Characterization of nonsegregated C17Si3 heterofullerenic isomers using density functional theory method. J Chin Chem Soc 65:1453

    Article  CAS  Google Scholar 

  18. Scipioni R, Matsubara M, Ruiz E, Massobrio C, Boero M (2011) Thermal behavior of Si-doped fullerenes vs their structural stability at T= 0 K: a density functional study. Chem Phys Lett 510:14

    Article  CAS  Google Scholar 

  19. Dunk PW, Kaiser NK, Mulet-Gas M, Rodríguez-Fortea A, Poblet JM, Shinohara H, Hendrickson CL, Marshall AG, Kroto HW (2012) The smallest stable fullerene, M@C28 (M = Ti, Zr, U): stabilization and growth from carbon vapor. J Am Chem Soc 134:9380

    Article  CAS  PubMed  Google Scholar 

  20. Liu P, Zhang H, Cheng X, Tang Y (2016) Ti-decorated B38 fullerene: a high capacity hydrogen storage material. Int J Hydrog Energy 41:19123

    Article  CAS  Google Scholar 

  21. Dong H, Hou T, Lee S-T, Li Y (2015) New Ti-decorated B40 fullerene as a promising hydrogen storage material. Sci Report 5:9952

    Article  CAS  Google Scholar 

  22. Siadati SA, Vessally E, Hosseinian A, Edjlali L (2016) Possibility of sensing, adsorbing, and destructing the Tabun–2D–skeletal (Tabun nerve agent) by C20 fullerene and its boron and nitrogen doped derivatives. Synth Met 220:606

    Article  CAS  Google Scholar 

  23. Nejati K, Hosseinian A, Vessally E, Bekhradnia A, Edjlali L (2017) A comparative DFT study on the interaction of cathinone drug with BN nanotubes, nanocages, and nanosheets. Appl Surf Sci 422:763

    Article  CAS  Google Scholar 

  24. Hosseinian A, Vessally E, Bekhradnia A, Nejati K, Rahimpour G (2017) Benzoylethanamine drug interaction with the AlN nanosheet, nanotube and nanocage: density functional theory studies. Thin Solid Films 640:93

    Article  CAS  Google Scholar 

  25. Xiong L, Zhang H, Li Y, Liu Z (2016) Improved stability and H∞ performance for neutral systems with uncertain Markovian jump. Nonlinear Anal Hybri 19:13

    Article  Google Scholar 

  26. Wu T, Cao J, Xiong L, Zhang H (2019) New stabilization results for semi-Markov chaotic systems with fuzzy sampled-data control. Complexity (New York, NY) 2019, 1

  27. Yang Z, Xu P, Wei W, Gao G, Zhou N, Wu G (2020) Influence of the crosswind on the pantograph arcing dynamics. IEEE T Plasma sci 48(8):2822

    Article  CAS  Google Scholar 

  28. Liu C, Wang F, He L, Deng X, Liu J, Wu Y (2020) Experimental and numerical investigation on dynamic responses of the umbrella membrane structure excited by heavy rainfall. J Vib Control 27:1802396075

    Google Scholar 

  29. Liu C, Wang F, Deng X, Pang S, Liu J, Wu Y, Xu Z (2020) Hailstone-induced dynamic responses of pretensioned umbrella membrane structure. Adv Struct Eng 24:1710138946

    Google Scholar 

  30. Liu C, Deng X, Liu J, Peng T, Yang S, Zheng Z (2020) Dynamic response of saddle membrane structure under hail impact. Eng Struct 214:110597

    Article  Google Scholar 

  31. Zuo C, Chen Q, Tian L, Waller L, Asundi A (2015) Transport of intensity phase retrieval and computational imaging for partially coherent fields: the phase space perspective. Opt Lasers Eng 71:20

    Article  Google Scholar 

  32. Zuo C, Sun J, Li J, Zhang J, Asundi A, Chen Q (2017) High-resolution transport-of-intensity quantitative phase microscopy with annular illumination. Sci Rep 7(1):76224

    Article  Google Scholar 

  33. Liu Y, Zhang Q, Xu M, Yuan H, Chen Y, Zhang J, You B (2019) Novel and efficient synthesis of Ag-ZnO nanoparticles for the sunlight-induced photocatalytic degradation. Appl Surf Sci 476:632

    Article  CAS  Google Scholar 

  34. Zuo C, Chen Q, Gu G, Feng S, Feng F, Li R, Shen G (2013) High-speed three-dimensional shape measurement for dynamic scenes using bi-frequency tripolar pulse-width-modulation fringe projection. Opt Lasers Eng 51(8):953

    Article  Google Scholar 

  35. Li X, Zhang R, Zhang X, Zhu P, Yao T (2020) Silver-catalyzed decarboxylative allylation of difluoroarylacetic acids with allyl sulfones in water. Chem Asian J 15(7):1175

    Article  CAS  PubMed  Google Scholar 

  36. Li X, Feng Y, Liu B, Yi D, Yang X, Zhang W, Bai P (2019) Influence of NbC particles on microstructure and mechanical properties of AlCoCrFeNi high-entropy alloy coatings prepared by laser cladding. J Alloys Compd 788:485

    Article  CAS  Google Scholar 

  37. Liu H, Liu X, Zhao F, Liu Y, Liu L, Wang L, Huang P (2020) Preparation of a hydrophilic and antibacterial dual function ultrafiltration membrane with quaternized graphene oxide as a modifier. J Colloid Interface Sci 562:182

    Article  CAS  PubMed  Google Scholar 

  38. Wei Z, Chen W, Wang Z, Li N, Zhang P, Zhang M, Zhao L, Qiang Q (2020) High-temperature persistent luminescence and visual dual-emitting optical temperature sensing in self-activated CaNb2O6: Tb3+ phosphor. J Am Chem Soc 104:1570

    Google Scholar 

  39. Chuang Li LSZX (2020) Experimental investigation and error analysis of high precision FBG displacement sensor for structural health monitoring. Int J Struct Stab Dy 20(06):2040011

    Article  Google Scholar 

  40. Zhang C, Wang H (2019) Swing vibration control of suspended structure using active rotary inertia driver system: parametric analysis and experimental verification. Appl Sci 9(15):3144

    Article  Google Scholar 

  41. Zhang C, Alam Z, Sun L, Su Z, Samali B (2019) Fibre Bragg grating sensor-based damage response monitoring of an asymmetric reinforced concrete shear wall structure subjected to progressive seismic loads. Struct Control Health 26(3):e2307

    Article  Google Scholar 

  42. Zhang C, Gholipour G, Mousavi AA (2019) Nonlinear dynamic behavior of simply-supported RC beams subjected to combined impact-blast loading. Eng Struct 181:124

    Article  Google Scholar 

  43. Zhang C, Wang H (2019) Robustness of the active rotary inertia driver system for structural swing vibration control subjected to multi-type hazard excitations. Appl Sci 9(20):4391

    Article  Google Scholar 

  44. Li Sun CLCZ (2018) Early monitoring of rebar corrosion evolution based on FBG sensor. Int J Struct Stab Dy 18(08):1840001

    Article  Google Scholar 

  45. Abedini M, Zhang C, Mehrmashhadi J, Akhlaghi E (2020) Comparison of ALE, LBE and pressure time history methods to evaluate extreme loading effects in RC column. Struct (Oxford) 28:456

    Article  Google Scholar 

  46. Zheng J, Zhang C, Li A (2019) Experimental investigation on the mechanical properties of curved metallic plate dampers. Appl Sci 10(1):269

    Article  Google Scholar 

  47. Gholipour G, Zhang C, Mousavi AA (2020) Numerical analysis of axially loaded RC columns subjected to the combination of impact and blast loads. Eng Struct 219:110924

    Article  Google Scholar 

  48. Abedini M, Mutalib AA, Zhang C, Mehrmashhadi J, Raman SN, Alipour R, Momeni T, Mussa MH (2020) Large deflection behavior effect in reinforced concrete columns exposed to extreme dynamic loads. Front Struct Civ Eng 14(2):532

    Article  Google Scholar 

  49. Li Sun ZYQJ (2020) Effect of axial compression ratio on seismic behavior of GFRP reinforced concrete columns. Int J Struct Stab Dy 20(06):2040004

    Article  Google Scholar 

  50. Zhang MAC Blast performance of concrete columns retrofitted with FRP using segment pressure technique. Compos Struct. https://doi.org/10.1016/j.compstruct.2020.113473

  51. Huanan Yu MA, Yang M, Qian G, Cai J, Zhou H, Fu X (2021) Gradation segregation characteristic and its impact on performance of asphalt mixture. J Mater Civ Eng 33(3). https://doi.org/10.1061/(ASCE)MT.1943-5533.0003535

  52. Wang J, Lu S, Wang Y, Li C, Wang K (2020) Effect analysis on thermal behavior enhancement of lithium–ion battery pack with different cooling structures. J Energy storage 32:101800

    Article  Google Scholar 

  53. Zhang F, Zhou Y, Zhang Y, Li D, Huang Z (2020) Facile synthesis of sulfur@titanium carbide Mxene as high performance cathode for lithium-sulfur batteries. Nanophotonics (Berlin, Germany) 9(7):2025

    CAS  Google Scholar 

  54. Wang Q, Liu B, Wang Z (2020) Investigation of heat transfer mechanisms among particles in horizontal rotary retorts. Powder Technol 367:82

    Article  CAS  Google Scholar 

  55. Cui D, Li J, Zhang X, Zhang L, Chang H, Wang Q (2021) Pyrolysis temperature effect on compositions of basic nitrogen species in Huadian shale oil using positive-ion ESI FT-ICR MS and GC-NCD. J Anal Appl Pyrolysis 153:104980

    Article  CAS  Google Scholar 

  56. Liu Y, Xu T, Liu Y, Gao Y, Di C (2020) Wear and heat shock resistance of Ni-WC coating on mould copper plate fabricated by laser. J Mater Res Technol 9(4):8283

    Article  CAS  Google Scholar 

  57. Jia L, Jin Y, Ren J, Zhao L, Yan D, Li Z (2021) Highly thermally conductive liquid metal-based composites with superior thermostability for thermal management. J Mater Chem C 9:2904

    Article  CAS  Google Scholar 

  58. Xiang W, Chang J, Qu R, Albasher G, Wang Z, Zhou D, Sun C (2021) Transformation of bromophenols by aqueous chlorination and exploration of main reaction mechanisms. Chemosphere (Oxford) 265:129112

    Article  CAS  Google Scholar 

  59. Wang Y, Huang K, Lai X, Shi Z, Liu J, Qiu G (2021) Radical bromination-induced ipso cyclization-ortho cyclization sequence of N-hydroxylethyl-N-arylpropiolamides. Org Biomol Chem 19:1940

    Article  CAS  PubMed  Google Scholar 

  60. Qi Y, Wei J, Qu R, Al-Basher G, Pan X, Dar AA, Shad A, Zhou D, Wang Z (2021) Mixed oxidation of aqueous nonylphenol and triclosan by thermally activated persulfate: reaction kinetics and formation of co-oligomerization products. Chem Eng J (Lausanne, Switzerland: 1996) 403:126396

    CAS  Google Scholar 

  61. Ma X, Zhang K, Zhang L, Yao C, Yao J, Wang H, Jian W, Yan Y (2021) Data-driven niching differential evolution with adaptive parameters control for history matching and uncertainty quantification. SPE J. https://doi.org/10.2118/205014-PA

  62. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098

    Article  CAS  Google Scholar 

  63. Becke ADJ (1993) Density-functional thermochemistry. III. The role of exact exchange. Chem Phys 98:5648

    CAS  Google Scholar 

  64. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785

    Article  CAS  Google Scholar 

  65. Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Account 120:215

    Article  CAS  Google Scholar 

  66. Predew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45:13244

    Article  Google Scholar 

  67. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993) General atomic and molecular electronic structure system. J Comput Chem 14(11):1347

    Article  CAS  Google Scholar 

  68. Sobolewski AL, Domcke W (2002) Ab initio investigation of the structure and spectroscopy of hydronium−water clusters. J Phys Chem A 106:4158

    Article  CAS  Google Scholar 

  69. Hariharan PC, Pople JA (1974) Accuracy of AH, equilibrium geometries by single determinant molecular orbital theory. Mol Phys 27:209

    Article  CAS  Google Scholar 

  70. Francl MM, Pietro WJ, Hehre WJ, Binkley JS, Gordon MS, DeFrees DJ, Pople JA (1982) Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second row elements. J Chem Phys 77:3654

    Article  CAS  Google Scholar 

  71. Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PVR (1983) Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G set for first-row elements, Li-F. J Comput Chem 4:294

    Article  CAS  Google Scholar 

  72. Frisch MJ, Pople JA, Binkley JSJ (1984) Self-consistent molecular orbital methods 25: supplementary functions for Gaussian basis sets. Chem Phys 80:3265

    CAS  Google Scholar 

  73. Krishnakumar V, Keresztury G, Sundius T, Ramasamy R (2004) Simulation of IR and Raman spectra based on scaled DFT force fields: a case study of 2-(methylthio) benzonitrile, with emphasis on band assignment. J Mol Struct 702:9

    Article  CAS  Google Scholar 

  74. Hehre WJ, Radom L, Schleyer PVR, Pople JA (1986) Ab initio molecular orbital theory. John Wiley, New York

    Google Scholar 

  75. Foresman JB, Frisch A (1996) Exploring chemistry with electronic structure methods. Gaussian, Inc., Pittsburgh

    Google Scholar 

  76. Ibrahim MR, Schleyer PVR (1985) Atom equivalents for relating ab initio energies to enthalpies of formation. J Comput Chem 6:157

    Article  CAS  Google Scholar 

  77. Mizorogi N, Aihara J-I (2003) PM3 localization energies for the isolated pentagon isomers of the C84 fullerene. Phys Chem Chem Phys 5:3368

    Article  CAS  Google Scholar 

  78. M. Watanabe, D. Ishimaru, N. Mizorogi, M. Kiuchi, J-I Aihara, Thermodynamically and kinetically stable isomers of the C88 and C90 fullerenes, J Mol Struct (THEOCHEM) 726 (2005) 11

  79. Yang Z, Xu X, Wang G, Shang Z, Cai Z, Pan Y, Zhao X (2005). J Mol Struct 618:191

    Article  Google Scholar 

  80. R.C. Haddon, L. Scott, p-orbital conjugation and rehybridization in bridged annulenes and deformed molecules in general: p-orbital axis vector analysis, Pure Appl Chem 58 (1986) 137

  81. Haddon RC (1993) Chemistry of the fullerenes: the manifestation of strain in a class of continuous aromatic molecules. Science 261:1545

    Article  CAS  PubMed  Google Scholar 

  82. Lin T, Zhang W-D, Huang J, He C (2005) A DFT study of the amination of fullerenes and carbon nanotubes: reactivity and curvature. J Phys Chem B 109:13755

    Article  CAS  PubMed  Google Scholar 

  83. Buhl M, Hirsch A (2006) Heterofullerenes. Chem Rev 106:5191

    Article  Google Scholar 

  84. Huda MN, Ray AK (2008) Evolution of SiC nanocluster from carbon fullerene, a density functional theoretic study. Chem Phys Lett 457:124

    Article  CAS  Google Scholar 

  85. Raghavachari K, Strout DL, Odom GK, Scuseria GE, Pople JA, Johnson BG, Gill PMW (1993) Isomers of C20.·Dramatic effect of gradient corrections in density functional theory. Chem Phys Lett 214:357

    Article  CAS  Google Scholar 

  86. Wang Z, Day P, Pachter R (1996) Ab initio study of C20 isomers: geometry and vibrational frequencies. Chem Phys Lett 248:121

    Article  CAS  Google Scholar 

  87. Saito M, Miyamoto Y (2002) Vibration and vibronic coupling of C20 isomers: ring, bowl, and cage clusters. Phys Rev B 65:165434–165431

    Article  Google Scholar 

  88. Hoffmann R (2008) P. V. R. Schleyer, H. F. Schaefer, Predicting molecules more realism, please! Angew Chem Int Ed 47:7164

    Article  Google Scholar 

  89. Devos A, Lannoo M (1998) Electron-phonon coupling for aromatic molecular crystals: possible consequences for their superconductivity. Phys Rev B 58:8236

    Article  CAS  Google Scholar 

  90. Parasuk V, Almlöf J (1991) C20: the smallest fullerene? Chem Phys Lett 184:187

    Article  CAS  Google Scholar 

  91. Feyereisen M, Gutowski M, Simons J, Almlöf J (1992) Relative stabilities of fullerene, cumulene, and polyacetylene structures for Cn: n=18–60. J Chern Phys 96:2926

    Article  CAS  Google Scholar 

  92. Froudakis GE (2001) Why alkali-metal-doped carbon nanotubes possess high hydrogen uptake. Nano Lett 1:531

    Article  CAS  Google Scholar 

  93. Mavrandonakis A, Froudakis GE, Schnell M, Muhlhauser M (2003) From pure carbon to silicon carbon nanotubes: an ab initio study. Nano Lett 3:1481

    Article  CAS  Google Scholar 

  94. Mpourmpakis G, Froudakis GE, Lithoxoos GP, Samios J (2006) SiC nanotubes: a novel material for hydrogen storage. Nano Lett 6:1581

    Article  CAS  PubMed  Google Scholar 

  95. Vessally E, Siadati SA, Hosseinian A, Edjlali L (2017) Selective sensing of ozone and the chemically active gaseous species of the troposphere by using the C20 fullerene and graphene segment. Talanta 162:505

    Article  CAS  PubMed  Google Scholar 

  96. Vessally E, Soleimani-Amiri S, Hosseinian A, Edjlali L, Bekhradnia A (2017) The Hartree–Fock exchange effect on the CO adsorption by the boron nitride nanocage. Phys E 87:308

    Article  CAS  Google Scholar 

  97. Rostami Z, Asnaashariisfahani M, Ahmadi S, Hosseinian A, Ebadi A (2021) A densityfunctional theory investigation on 1H-4-germapyridine-4-ylidene & theunsaturated heterocyclic substituted ones. J Mol Struct 1238:130427

    Article  CAS  Google Scholar 

  98. Hassanpour A, Yasar S, Ebadi A, Ebrahimiasl S, Ahmadi S (2021) Thermodynamicstability, structural and electronic properties for the C 20-n Al nheterofullerenes (n= 1–5): a DFT study. J Mol Model 27(5):1–12

    Article  Google Scholar 

  99. Hassanpour A, Nezhad PDK, Hosseinian A, Ebadi A, Ahmadi S et al (2021) Characterizationof IR spectroscopy, APT charge, ESP maps, and AIM analysis of C20and its C20-nAlnheterofullerene analogous (n = 1–5) using DFT. J Phys Org Chem e4198:2021

    Google Scholar 

  100. Hassanpour A, Ebrahimiasl S, Youseftabar-Miri L, Ebadi A, Ahmadi S et al (2021) A DFT study onthe electronic detection of mercaptopurine drug by boron carbide nanosheets. Comput Theoret Chem 1198:113166

    Article  CAS  Google Scholar 

  101. Hassanpour A, Ahmadi S, Nezhad PDK, Ebadi A, Sarvestani MRJ et al (2021) Sensing properties of Al-and Si-doped HBC nanostructures towardGamma-butyrolactone drug: A density functional theory study. Comput Chem 1197:113163

    CAS  Google Scholar 

  102. Gharibzadeh F, Vessally E, Edjlali L, Es’haghi M, Mohammadi R (2020) ADFT study on Sumanene, Corannulene and Nanosheet as the Anodes in Li−IonBatteries. Iran J Chem Chem Eng 39:51–62

    Google Scholar 

  103. VessallyE, Babazadeh M, Alipour F, Hosseinian A, Kheirollahi Nezhad PD (2021) A computational study on the some small graphene-Like nanostructures asthe anodes in Na−ion Batteries. Iran J Chem Chem Eng. https://doi.org/10.30492/ijcce.2020.122123.3987

  104. Vessally E, Farajzadeh P, Najafi E (2021) PossibleSensing Ability of Boron Nitride Nanosheet and its Al– and Si–Doped Derivativesfor Methimazole drug by Computational Study. Iran J Chem Chem Eng. https://doi.org/10.30492/ijcce.2021.141635.4498

  105. Soleimani-Amiri S, Asadbeigi N, Badragheh S (2020) A Theoretical Approach to New Triplet andQuintet (nitrenoethynyl)alkylmethylenes, (nitrenoethynyl)alkylsilylenes,(nitrenoethynyl)alkylgermylenes. Iran J Chem Chem Eng 39:39–52

    CAS  Google Scholar 

  106. Moladoust R (2019) Sensing performance of boronnitride nanosheets to a toxic gas cyanogen chloride: Computational exploring. Chem Rev Lett 2:151–156

    Google Scholar 

  107. Majedi S, Behmagham F, Vakili M (2020) Theoretical view on interaction between boron nitride nanostructures and somedrugs. J Chem Lett 1:19–24

    Google Scholar 

  108. Sarvestani MRJ, Majedi S (2020) A DFT study onthe interaction of alprazolam with fullerene (C20). J Chem Lett 1:32–38

    Google Scholar 

Download references

Availability of data and material

“N/A”

Code availability

“N/A”

Author information

Authors and Affiliations

  1. Department of Chemistry, College of Science, University of Bu Ali Sina, Hamadan, Iran

    Rzgar Tawfeeq Kareem

  2. Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran

    Sheida Ahmadi

  3. Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran

    Zahra Rahmani

  4. Department of Agriculture, Jouybar Branch, Islamic Azad University, Jouybar, Iran

    Abdol Ghaffar Ebadi

  5. Department of Chemistry, Ahar Branch, Islamic Azad University, Ahar, Iran

    Saeideh Ebrahimiasl

  6. Industrial Nanotechnology Research Center, Tabriz Branch, Islamic Azad University, Tabriz, Iran

    Saeideh Ebrahimiasl

Authors
  1. Rzgar Tawfeeq Kareem
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Sheida Ahmadi
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Zahra Rahmani
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Abdol Ghaffar Ebadi
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Saeideh Ebrahimiasl
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

We confirm that all the authors are aware of and approve of the submission (including the approval from the authorization or institution). We ensure that the order of authors you have entered in the system are same arrange/order with the names in the manuscript text.

Corresponding author

Correspondence to Saeideh Ebrahimiasl.

Ethics declarations

Ethics approval

“N/A”

Consent to participate

“N/A”

Consent for publication

“N/A”

Conflict of interest

The authors declare no competing interests.

Additional information

Publisher’s note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Supplementary information

The total energies (Etot) and Cartesian coordinates for C20 and its C20-nTin heterofullerenes (Tables S1 and S2).

ESM 1

(DOC 77 kb)

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Kareem, R.T., Ahmadi, S., Rahmani, Z. et al. Characterization of titanium influences on structure and thermodynamic stability of novel C20-nTin nanofullerenes (n=1–5): a density functional perspective. J Mol Model 27, 176 (2021). https://doi.org/10.1007/s00894-021-04783-4

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-021-04783-4

Keywords

Search

Navigation