Skip to main content
SpringerLink
Log in

The geometric and spectroscopic features of (CuSe)n = 2–8 binary nanoclusters: a theoretical study

  • Research Paper
  • Published:
Journal of Nanoparticle Research Aims and scope Submit manuscript

Abstract

Based on the density functional theory (DFT) and time-dependent (TD) DFT methods, the geometric and spectroscopic features of (CuSe)n = 2–8 binary nanoclusters were systematically studied, and five kinds of isomers are obtained as local minima structures at each cluster size. The BHandH hybrid functional and effective core potential basis set LanL2DZ are used for copper atoms. The triple-ζ valence plus polarization basis set TZVP is selected for selenium atoms. For each cluster size, the relative energies of these five stable isomers are evaluated for the conformational isomerization. There are significant differences in infrared spectra between the isomeric structures, and the infrared spectra bands distinctly show differences in the low-frequency region between smaller size clusters and higher size clusters. The higher molar absorption coefficient is consistent with UV-Vis spectroscopy in the wavelength range of 200~400 nm. The calculated UV-Vis spectra clearly show that all clusters exhibit permissible excited electronic transitions in the range 0~10 eV. Therefore, these clusters can be used as potential UV-absorbing materials due to their strong UV absorption.

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

  • Akbal F (2005) Photocatalytic degradation of organic dyes in the presence of titanium dioxide under UV and solar light: effect of operational parameters. Environ Prog 24(3):317–322

    Article  CAS  Google Scholar 

  • Ambade SB, Mane RS, Kale SS et al (2006) Chemical synthesis of p-type nanocrystalline copper selenide thin films for heterojunction solar cells. Appl Surf Sci 253(4):2123–2126

    Article  CAS  Google Scholar 

  • Baletto F, Ferrando R (2005) Structural properties of nanoclusters: energetic, thermodynamic, and kinetic effects. Rev Mod Phys 77(1):371–423

    Article  CAS  Google Scholar 

  • Bangal M, Ashtaputer S, Marathe S et al (2005) Semiconductor nanoparticles, IWNMS 2004. Springer, Berlin, pp 81–94

    Google Scholar 

  • Bauernschmitt R, Ahlrichs R (1996) Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory. Chem Phys Lett 256(4–5):454–464

    Article  CAS  Google Scholar 

  • Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38(6):3098–3100

    Article  CAS  Google Scholar 

  • Bernhardt T, Heiz U, Landman U (2007) Chemical and catalytic properties of size-selected free and supported clusters, Nanocatalysis. Springer, Berlin, Heidelberg, pp 1–191

    Google Scholar 

  • Cheng X, Ding D, Yu Y et al (2013) Geometrical structures and electronic properties of copper-doped aluminum clusters. Chin J Chem Phys 25(2):169

    Article  Google Scholar 

  • Courtney CM, Goodman SM, McDaniel JA et al (2016) Photoexcited quantum dots for killing multidrug-resistant bacteria. Nat Mater 15(5):529

    Article  CAS  Google Scholar 

  • Dong D, Xiao-Yu K, Jian-Jun G, Ben-Xia Z (2010) Density functional theory study of AunMn (n=1-8) clusters. J Phys Chem Solids 71(5):770–775

    Article  CAS  Google Scholar 

  • Ferrando R, Jellinek J, Johnston RL (2008) Nanoalloys: from theory to applications of alloy clusters and nanoparticles. Chem Rev 108(3):845–910

    Article  CAS  Google Scholar 

  • Freund HJ (2002) Clusters and islands on oxides: from catalysis via electronics and magnetism to optics. Surf Sci 500(1–3):271–299

    Article  CAS  Google Scholar 

  • Frisch MJ et al (2009) Gaussian 09, Revision E.01. Gaussian Inc., Wallingford

    Google Scholar 

  • Giribabu K, Suresh R, Manigandan R et al (2013) Aqueous based synthesis of Cu5Se4 nanosheets and characterization. J Mater Sci Mater Electron 24(6):1888–1894

    Article  CAS  Google Scholar 

  • Gomez L, Sebastian V, Arruebo M, Santamaria J, Cronin SB (2014) Plasmon-enhanced photocatalytic water purification. Phys Chem Chem Phys 16(29):15111–15116

    Article  CAS  Google Scholar 

  • Gosavi SR, Deshpande NG, Gudage YG, Sharma R (2008) Physical, optical and electrical properties of copper selenide (CuSe) thin films deposited by solution growth technique at room temperature. J Alloys Compd 448(1–2):344–348

    Article  CAS  Google Scholar 

  • Gross EKU, Dobson JF, Petersilka M (1996) Density functional theory of time-dependent phenomena[M]//density functional theory II. Springer, Berlin, Heidelberg, pp 81–172

    Book  Google Scholar 

  • Hay PJ, Wadt WR (1985a) Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J Chem Phys 82(1):270–283

    Article  CAS  Google Scholar 

  • Hay PJ, Wadt WR (1985b) Ab initio effective core potentials for molecular calculations. Potentials for K to au including the outermost core orbitals. J Chem Phys 82(1):299–310

    Article  CAS  Google Scholar 

  • He W, Wu X, Liu J, Hu X, Zhang K, Hou S, Zhou W, Xie S (2010) Design of AgM bimetallic alloy nanostructures (M=au, Pd, Pt) with tunable morphology and peroxidase-like activity. Chem Mater 22(9):2988–2994

    Article  CAS  Google Scholar 

  • Huber KP (2013) Molecular spectra and molecular structure: IV. Constants of diatomic molecules. Springer Science & Business Media

  • Iwasa T, Nakajima A (2013) Geometric, electronic, and optical properties of a boron-doped aluminum cluster of B2Al21 −: a density functional theory study. Chem Phys Lett 582:100–104

    Article  CAS  Google Scholar 

  • Jamorski C, Casida ME, Salahub DR (1996) Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study. J Chem Phys 104(13):5134–5147

    Article  CAS  Google Scholar 

  • Kim KS, Jeong HC, Cho JY et al (2003) Preparation of copper (cu) thin films by MOCVD and their conversion to copper selenide (CuSe) thin films through selenium vapor deposition. Bull Kor Chem Soc 24(5):647–649

    Article  CAS  Google Scholar 

  • Li G, Wang K, Wang Q, Zhao Y, du J, He J (2012) Formation of icosahedral and hcp structures in bimetallic co-cu clusters during the freezing processes. Mater Lett 88:126–128

    Article  CAS  Google Scholar 

  • Li YF, Kuang XY, Wang SJ, Li Y, Zhao YR (2011) Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters. Phys Lett A 375(18):1877–1882

    Article  CAS  Google Scholar 

  • Liew JYC, Talib ZA, Mahmood W et al (2009) Structural, morphology and electrical properties of layered copper selenide thin film. Centr Eur J Phys 7(2):379–384

    CAS  Google Scholar 

  • Liu Y, Yuan Y, Xiao C, Deng K (2013) Theoretical study on the magic character of In6Na2 cluster. Chem Phys Lett 583:131–136

    Article  CAS  Google Scholar 

  • Ma W, Chen F (2012) Optical and electronic properties of cu doped ag clusters. J Alloys Compd 541:79–83

    Article  CAS  Google Scholar 

  • Mane RS, Kajve SP, Lokhande CD, Han SH (2006) Studies on p-type copper (I) selenide crystalline thin films for hetero-junction solar cells. Vacuum 80(6):631–635

    Article  CAS  Google Scholar 

  • Pal R, Cui LF, Bulusu S, Zhai HJ, Wang LS, Zeng XC (2008) Probing the electronic and structural properties of doped aluminum clusters: MAl12 − (M=li, cu, and au). J Chem Phys 128(2):024305

    Article  CAS  Google Scholar 

  • Pathan HM, Lokhande CD, Amalnerkar DP, Seth T (2003) Modified chemical deposition and physico-chemical properties of copper (I) selenide thin films. Appl Surf Sci 211(1–4):48–56

    Article  CAS  Google Scholar 

  • Pawar RC, Pyo Y, Ahn SH et al (2015) Photoelectrochemical properties and photodegradation of organic pollutants using hematite hybrids modified by gold nanoparticles and graphitic carbon nitride. Appl Catal B Environ 176:654–666

    Article  Google Scholar 

  • Pradhan K, Sen P, Reveles JU et al (2008) First-principles study of TMNan (TM=Cr, Mn, Fe, co, Ni; n=4-7) clusters. J Phys Condens Matter 20(25):255243

    Article  Google Scholar 

  • Schäfer A, Huber C, Ahlrichs R (1994) Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr. J Chem Phys 100(8):5829–5835

    Article  Google Scholar 

  • Sounderya N, Zhang Y (2008) Use of core/shell structured nanoparticles for biomedical applications. Recent Pat Biomed Eng 1(1):34–42

    Article  CAS  Google Scholar 

  • Su W, Qian P, Liu Y, Shen J, Chen NX (2010) First principle calculations of yttrium-doped palladium clusters. Comput Phys Commun 181(4):726–731

    Article  CAS  Google Scholar 

  • Venkataramanan NS, Sahara R, Mizuseki H, Kawazoe Y (2010) Titanium-doped nickel clusters TiNin (n=1-12): geometry, electronic, magnetic, and hydrogen adsorption properties. J Phys Chem A 114(15):5049–5057

    Article  CAS  Google Scholar 

  • Wadt WR, Hay PJ (1985) Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi. J Chem Phys 82(1):284–298

    Article  CAS  Google Scholar 

  • Wang HQ, Kuang XY, Li HF (2010a) Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters. Phys Chem Chem Phys 12(19):5156–5165

    Article  CAS  Google Scholar 

  • Wang LM, Pal R, Huang W, Zeng XC, Wang LS (2010b) Observation of earlier two-to-three dimensional structural transition in gold cluster anions by isoelectronic substitution: MAun − (n=8-11; M=Ag, Cu). J Chem Phys 132(11):114306

    Article  Google Scholar 

  • Wang M, Qiu G, Huang X, du Z, Li Y (2009) Study of the size-dependent properties of ScnAl (n=1-14) clusters by density-functional theory. J Phys Condens Matter 21(4):046004

    Article  Google Scholar 

  • Wen JQ, Xia T, Zhou H, Wang JF (2014) A density functional theory study of small bimetallic PdnAl (n=1-8) clusters. J Phys Chem Solids 75(4):528–534

    Article  CAS  Google Scholar 

  • Yang A, Fa W, Dong J (2010) Magnetic properties of transition-metal-doped tubular gold clusters: M@Au24 (M=V, Cr, Mn, Fe, co, and Ni). J Phys Chem A 114(12):4031–4035

    Article  CAS  Google Scholar 

Download references

Funding

This study was supported by the Basic Research Fund of Modern College of Humanities and Sciences of Shanxi Normal University (2018JCYJ49).

Author information

Authors and Affiliations

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen, 041004, China

    Jian Zhang & Xiu Li

  2. Modern College of Humanities and Sciences, Shanxi Normal University, Linfen, 041004, China

    Jian Zhang & Xiu Li

Authors
  1. Jian Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Xiu Li
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Jian Zhang.

Ethics declarations

Conflict of interest

The authors declare that they have no conflict of interest.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Zhang, J., Li, X. The geometric and spectroscopic features of (CuSe)n = 2–8 binary nanoclusters: a theoretical study. J Nanopart Res 20, 292 (2018). https://doi.org/10.1007/s11051-018-4404-2

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s11051-018-4404-2

Keywords

Search

Navigation