Abstract
Germanium silicide diamondoids are used to determine electronic, structural, and vibrational properties of GeSi superlattice nanocrystals and bulk as their building block limit. Density functional theory at the generalized gradient approximation level of Perdew, Burke, and Ernzerhof (PBE) with 6-31G(d) basis including polarization functions is used to investigate the electronic structure of these diamondoids. The investigated molecules and diamondoids range from GeSiH6 to Ge63Si63H92. The variation of the energy gap is shown from nearly 7 eV toward bulk value which is slightly higher than the average of Si and Ge energy gaps. Variations of bond lengths, tetrahedral, and dihedral angles as the number of atoms increases are shown taking into account the effect of shape fluctuations. Localized and delocalized electronic charge distribution and bonds for these molecules are discussed. Vibrational radial breathing mode (RBM) converges from its initial molecular value at 332 cm−1 to its bulk limit at 0 cm−1 (blue shift). Longitudinal optical-highest reduced mass mode (HRMM) converges from its initial molecular value 332 cm−1 to experimental bulk limit at 420.7 cm−1 (red shift). Hydrogen vibrational modes are nearly constant in their frequencies as the size of diamondoids increases in contrast with lower frequency Ge–Si vibrational modes. GeSi diamondoids can be identified from surface hydrogen vibrational modes fingerprint, while the size of these diamondoids can be identified from Ge–Si vibrational modes.
Similar content being viewed by others
References
Tomanek D (2005) J Phys Condens Matter 17:R413
McIntosh GC, Yoon M, Berber S, Tomanek D (2004) Phys Rev B 70:045401
Dahl JE, Liu SG, Carlson RMK (2003) Science 299:96
de Araujo PLB, Mansoori GA, de Araujo ES (2012) Int J Oil Gas Coal Technol 5:316
Alias MFA, Rammo NN, Makadsi MN (2001) Renew Energy 24:347
Abdulsattar MA, Al-Bayati Khalil H (2007) Phys Rev B 75:245201
Abdulsattar MA, Sultan TR, Saeed AM (2013) Adv Condens Matter Phys 2013:713267
Khutov BM, Klyuchko SV, Gurenko AO, Vasilenko AN, Balya AG, Rusanov EB, Brovarets VS (2012) Chem Heterocycl Compd 48:1251
Richardson SL, Park K, Baruah T, Pederson MR (2006) J Chem Soc Abstr 231:1
Abdulsattar MA (2013) Silicon 5:229
Ramachandran G, Manogaran S (2007) J Mol Struct THEOCHEM 816:31
NIST Computational chemistry comparison and benchmark database, release 15b, 2011. http://cccbdb.nist.gov/. Accessed 1 Jan 2014
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision B.01, Gaussian, Inc., Pittsburgh, (2003)
Braunstein R, Moore AR, Herman F (1958) Phys Rev 109:695
Ng MF, Zhang RQ (2006) J Phys Chem B 110:21528
Nasir HN, Abdulsattar MA, Abduljalil HM (2012) Adv Condens Matter Phys 2012:348254
Zhou AQ, O’Hern CS, Regan L (2012) Biophys J 102:2345
Pierre G, Boudon V, MKadmi EB, Burger H, Bermejo D, Martinez R (2002) J Mol Spectrosc 216:408
Abdulsattar MA (2012) J Appl Phys 111:044306
Abdulsattar MA (2013) Beilstein J Nanotechnol 4:262
Kittel C (2005) Introduction to solid state physics, 8th edn. Wiley, Hoboken
Pages O, Hussein RH, Torres VJB (2013) J Appl Phys 114:033513
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Abdulsattar, M.A. Diamondoids approach to electronic, structural, and vibrational properties of GeSi superlattice nanocrystals: a first-principles study. Struct Chem 25, 1811–1818 (2014). https://doi.org/10.1007/s11224-014-0458-7
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11224-014-0458-7