The study of the electronic structures and properties of pure and transition metal-doped silicon nanoclusters: A density functional theory approach

Molecular Simulation

Volumn 35, Issue 5, 2009, Pages 381-394

  Bandyopadhyay, Debashis ^a  

^a BIRLA INSTITUTE OF TECHNOLOGY AND SCIENCE   (India)

Author keywords

Ab initio; Binding energy; Charge transfer; DFT; E.A; I.P; IR and Raman; Nanoclusters; Stability

Indexed keywords

AB INITIO; DFT; E.A; I.P; IR AND RAMAN;

BINDING ENERGY; BINDING SITES; CHARGE TRANSFER; ELECTRON AFFINITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HAFNIUM; INFRARED SPECTROSCOPY; ION EXCHANGE; MASS TRANSFER; MOLECULAR MODELING; MOLECULAR ORBITALS; NANOCLUSTERS; NUCLEAR ENERGY; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; ZIRCONIUM;

DENSITY FUNCTIONAL THEORY;

EID: 70449565051     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802603598     Document Type: Article

References (36)

1. K. Pradhan and P. Sen, First principles study of Sc, Ti, and V doped Nan (n = 4,5,6) clusters: enhanced magnetic moments, Phys. Rev. B 77 (2008), 045408.
2. V. Kumar and Y. Kawazoe, Magic behavior of Si15M and Si16M (M = Cr, Mo, and W) clusters, Phys. Rev. B 65 (2002), 073404.
3. H. Hiura, T. Miyazaki, and T. Kanayama, Formation of metal-encapsulating Si cage clusters, Phys. Rev. Lett. 86 (2001), pp. 1733-1736.
4. V. Kumar and Y. Kawazoe, Metal-encapsulated fullerene like and cubic caged clusters of silicon, Phys. Rev. Lett. 87 (2001), 045503.
5. V. Kumar and Y. Kawazoe, Metal-doped magic clusters of Si, Ge, and Sn: the finding of a magnetic superatom, Appl. Phys. Lett. 83 (2003), pp. 2677-2679.
6. V. Kumar, C. Majumder, and Y. Kawazoe, M@Si16, M = Ti, Zr, Hf: p conjugation, ionization potentials and electron affinities, Chem. Phys. Lett. 363 (2002), pp. 319-322.
7. V. Kumar and Y. Kawazoe, Hydrogenated silicon fullerenes: effects of H on the stability of metal-encapsulated silicon clusters, Phys. Rev. Lett. 90 (2003), 055502.
8. V. Kumar and Y. Kawazoe, Metal-encapsulated caged clusters of germanium with large gaps and different growth behavior than silicon, Phys. Rev. Lett. 88 (2002), 235504.
9. V. Kumar and Y. Kawazoe, Magnetism in clusters of non-magnetic elements: Pd, Rh, and Ru, Eur. Phys. J. D, 21 (2003), pp. 81-84.
10. J. Lu and S. Nagase, Structural and electronic properties of metalencapsulated silicon clusters in a large size, Phys. Rev. Lett. 90 (2003), 115506.
11. F. Hagelberg, C. Xiao, and W.A. Lester, Jr., Cagelike Si12 clusters with endohedral Cu, Mo, andW metal atom impurities, Phys. Rev. B 67 (2003), 035426.
12. S.N. Khanna, B.K. Rao, and P. Jena, Magic numbers in metalloinorganic clusters: chromium encapsulated in silicon cages, Phys. Rev. Lett. 89 (2002), 016803.
13. P. Sen and L. Mitas, Electronic structure and ground states of transition metals encapsulated in a Si12 hexagonal prism cage, Phys. Rev. B 68 (2003), 155404.
14. S.N. Khanna, B.K. Rao, P. Jena, and S.K. Nayak, Stability and magnetic properties of iron atoms encapsulated in Si clusters, Chem. Phys. Lett. 373 (2003), pp. 433-438.
15. V. Kumar, T.M. Briere, and Y. Kawazoe, Ab initio calculations of electronic structures, polarizabilities, Raman and infrared spectra, optical gaps, and absorption spectra of M@Si16 (M = Ti and Zr) clusters, Phys. Rev. B 68 (2003), 155412.
16. Z. Chen, A. Hirsch, S. Nagase, W. Thiel, and P. von Rague Schleyer, Spherical sila- and germa-homoaromaticity, J. Am. Chem. Soc. 125 (2003), pp. 15507-15511.
17. M. Ohara, K. Miyajima, A. Pramann, A. Nakajima, and K. Kaya, Geometric and electronic structures of terbium-silicon mixed clusters (TbSin; 6 # n # 16), J. Phys. Chem. A 106 (2002), pp. 3702-3705.
18. M. Ohara, K. Koyasu, A. Nakajima, and K. Kaya, Geometric and electronic structures of metal (M)-doped silicon clusters (M = Ti, Hf, Mo and W), Chem. Phys. Lett. 371 (2003), pp. 490-497.
19. S.M. Beck, Mixed metal-silicon clusters formed by chemical reaction in a supersonic molecular beam: implications for reactions at the metal/silicon interface, J. Chem. Phys. 90 (1989), pp. 6306-6312.
20. T.-C. Tsai, L.-Z. Yu, and C.-T. Lee, Electroluminescence emission of crystalline silicon nanoclusters grown at a low temperature, Nanotechnology 18 (2007), 275707.
21. D. Comedi, O.H.Y. Zalloum, E.A. Irving, J. Wojcik, T. Roschuk, M.J. Flynn, and P. Mascher, X-ray-diffraction study of crystalline Si nanocluster formation in annealed silicon-rich silicon oxides, J. Appl. Phys. 99 (2006), 023518.
22. L. Liu, C.S. Jayanthi, and S.-Y. Wu, Factors responsible for the stability and the existence of a clean energy gap of a silicon nanocluster, J. Appl. Phys. 90(8) (2001), pp. 4143-4151. (Pubitemid 33598588)
23. V. Kumar and Y. Kawazoe, Hydrogenated caged clusters of Si, Ge, and Sn and their endohedral doping with atoms: ab initio calculations, Phys. Rev. B 75 (2007), 155425.
24. H. Kawamura, V. Kumar, and Y. Kawazoe, Growth, magic behavior, and electronic and vibrational properties of Cr-doped Si clusters, Phys. Rev. B 70 (2004), 245433.
25. H. Kawamura, V. Kumar, and Y. Kawazoe, Growth behavior of metal-doped silicon clusters SinM (M=Ti,Zr,Hf; n = 8-16), Phys. Rev. B 71 (2005), 075423.
26. D. Bandyopadhyay, A density functional theory-based study of the electronic structures and properties of cage like metal doped silicon clusters, J. Appl. Phys. 104 (2008), 084308.
27. K. Burke, J.P. Perdew, and Y. Wang, Electronic Density Functional Theory: Recent Progress and New Directions, J.F. Dobson, G. Vignale, and M.P. Das, eds., Plenum, New York, 1998.
28. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jakson, M.R. Pederson, D.J. Singh, and C. Fiolhais, Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B 46 (1992), pp. 6671-6687.
29. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jakson, M.R. Pederson, D.J. Singh, and C. Fiolhais, Erratum: atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B 48 (1993), p. 4978.
30. J.P. Perdew, in Electronic Structure of Solids '91, P. Ziesche and H. Eschrig, eds., Akademie Verlag, Berlin, 1991.
31. J.P. Perdew, K. Burke, and Y. Wang, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B 54 (1996), pp. 16533-16539.
32. J.G. Han and F. Hagelberg, A density functional investigation of MoSin (n = 1-6) clusters, J. Mol. Struct.: Theochem 549 (2001), pp. 165-180.
33. C. Adamo and V. Barone, Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: the mPW and mPW1PW models, J. Chem. Phys. 108 (1998), pp. 664-675.
34. J. Wang and J.G. Han, Geometries, stabilities, and electronic properties of different-sized ZrSin (n = 1-16) clusters: a densityfunctional investigation, J. Chem. Phys. 123 (2005), 064306.
35. P. Guo, Z.Y. Ren, F. Wang, J. Bian, J.G. Han, and G.H. Wang, Structural and electronic properties of TaSin (n = 1-13) clusters: a relativistic density functional investigation, J. Chem. Phys. 121 (2004), pp. 12265-12275.
36. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, et al., Gaussian 98, Revision A.9, Gaussian, Inc., Pittsburgh PA, 1998.