Ab initio investigation of structures and properties of mixed silicon-potassium SinKp and SinKp+ (n ≤6, p≤ 2) clusters

Journal of Computational Methods in Sciences and Engineering

Volumn 7, Issue 3-4, 2007, Pages 273-286

  Rabilloud, F ^a   Sporea, C ^a  

^a UNIVERSITÉ LYON 1   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; ELECTRIC DIPOLE MOMENTS; ELECTRONIC STRUCTURE; IONIZATION POTENTIAL; ISOMERS; POTASSIUM; SILICON;

AB INITIO INVESTIGATION; EQUILIBRIUM GEOMETRIES; POLARIZABILITIES; POPULATION ANALYSIS; POTASSIUM ATOMS; SPIN CONFIGURATIONS; STRUCTURES AND PROPERTIES; VERTICAL IONIZATION POTENTIALS;

CRYSTAL ATOMIC STRUCTURE;

EID: 77949873918     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/jcm-2007-73-408     Document Type: Article

References (26)

1. J. Yang,W. Xu and W. Xiao, The small silicon clusters Sin (n = 2-10) and their anions: sturctures, thermochmistry, and electro affinities, J Mol Struct: THEOCHEM 719 (2005), 89-102, and references therein.
2. C.C. Arnold and D.M. Neumark, Study of Si4 and Si 4 using threshold photodetachment (ZEKE) spectroscopy, J Chem Phys 99 (1993), 3353-3362.
3. E.C. Honea, A. Ogura, C.A. Murray, K. Raghavachari, W.O. Sprenger, M.F. Jarrold and W.L. Brown, Raman spectra of size-selected silicon clusters and comparison with calculated structures, Nature 366 (1993), 42-44.
4. S. Li, R.J. Van Zee, W. Weltner, Jr. and K. Raghavachari, Si3-Si7. Experimental and theoretical infrared spectra, Chem Phys Lett 243 (1995), 275-280.
5. S. Yoo and X.C. Zeng, Global geometry optimization of silicon clusters described by three empirical potentials, J Chem Phys 119 (2003), 1442-1450.
6. L.R. Marin, M.R. Lemes and A. Dal Pino, Jr., Ground-state of silicon clusters by neural network assisted genetic algorithm, J Mol Struct: THEOCHEM 663 (2003), 159-165.
7. J.C. Grossman and L. Mitas, Quantum Monte Carlo determination of electronic and structural properties of Sin clusters (n-20), Phys Rev Lett 74 (1995), 1323-1326.
8. S. Nigam, C. Majumder and S.K. Kulshreshtha, Structural and electronic properties of Sin, Si+n , and AlSin1 (n = 2-13) clusters: Theoretical investigation based on ab initio molecular orbital theory, J Chem Phys 121 (2004), 7756-7763.
9. A. Tekin and B. Hartke, Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level, Phys Chem Chem Phys 6 (2004), 503-509.
10. I. Rata, A.A. Shvartsburg, M. Horoi, T. Frauenheim, K.W. Siu and K.A. Jackson, Single-Parent Evolution Algorithm and the Optimization of Si Clusters, Phys Rev Lett 85 (2000), 546-549.
11. M.F. Jarrold and V.A. Constant, Silicon cluster ions: Evidence for a structural transition, Phys Rev Lett 67 (1991), 2994-2997.
12. K. Fuke, K. Tsukamoto, F. Misaizu and M. Sanekata, Near threshold photoionization of silicon clusters in the 248-146 nm region: Ionization potentials for Sin, J Chem Phys 99 (1993), 7807-7812.
13. H. Hiura, T. Miyazaki and T. Kanayama, Formation of metal-encapsulating Si cage clusters, Phys Rev Lett 86 (2001), 1733-1736.
14. C. Majunder and S.K. Kulshreshtha, Impurity-doped Si10 cluster: Understanding the structural and electronic properties from first-principles calculations, Phys Rev B 70 (2004), 245426 (7 pages).
15. R. Kishi, S. Iwata, A. Nakajima and K. Kaya, Geometric and electronic structures of silicon-sodium binary clusters. I. Ionization energy of SinNam, J Chem Phys 107 (1997), 3056-3070.
16. S.Wei, R.N. Barnett and U. Landman, Energetics and structures of neutral and charged Sin (n-10) and sodium-doped SinNa clusters, Phys Rev B 55 (1997), 7935-7944.
17. O. Cheshnovsky, S.H. Yang, C.L. Pettiette, M.J. Craycraft, Y. Liu and R.E. Smalley, Ultraviolet photoelectron spectroscopy of semiconductor clusters: Silicon and germanium, Chem Phys Lett 138 (1987), 119-124.
18. H. Wang, W. Lu, Z. Li and C. Sun, Theoretical investigation on the adsorption of lithium atom on the Sin cluster (n = 2-7), J Mol Struct (THEOCHEM) 730 (2005), 263-271.
19. J.Wu and F. Hagelberg, Equilibrium geometries and associated energetic properties of mixed metal-silicon clusters from global optimization, J Chem Phys A 110 (2006), 5901-5908.
20. C. Sporea, F. Rabilloud, A.R. Allouche and M. Frécon, Ab initio study of neutral and charged SinNa(+) p (n-6, p-2) clusters, J Phys Chem A 110 (2006), 1046-1051.
21. C. Sporea, F. Rabilloud, X. Cosson, A.R. Allouche and M. Aubert-Frécon, Theoretical study of mixed silicon-lithium clusters SinLi(+) p (n = 1-6, p = 1-2), J Phys Chem A 110 (2006), 6032-6038.
22. 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, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian 98, Revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
23. Gabedit is a graphical user interface for Gaussian, Molpro, Molcas and MPQC ab initio programs available from http://lasim.univ-lyon1.fr/allouche/gabedit.
24. A.D. Becke, Density-functional thermochemistry. III. The role of exact exchange, J Chem Phys 98 (1993), 5648-5652.
25. A.E. Reed and F. Weinhold, Natural bond orbital analysis of near-Hartree-Fock water dimer, J Chem Phys 78 (1983), 4066-4073.
26. A.E. Reed, R.B.Weinstock and F. Weinhold, Natural population analysis, J Chem Phys 83 (1985), 735-746.