Structure and Relative Stability of Si_n (n=10-16) Clusters

• Authors: S Mahtout , M Belkhir
• Languages of publication: EN

Abstracts

EN

Ab initio molecular dynamics simulated annealing technique coupled with density functional theory in the local density approximation implemented in Spanish initiative for electronic simulations with thousands of atoms method is employed to search the ground state geometries of silicon clusters containing 10-16 atoms. We found a number of new isomers which are not previously reported. The atoms in all these clusters exhibit pronounced preference for residing on the surface. The binding energies increase while the highest occupied-lowest unoccupied molecular orbital gap generally decreases with the increase in clusters size.

Keywords

EN

36.40.-c; 61.43.Bn; 61.46.+w; 68.35.Bs

Discipline

• 61.43.Bn: Structural modeling: serial-addition models, computer simulation
• 36.40.-c: Atomic and molecular clusters(see also 61.46.-w Nanoscale materials in condensed matter)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2006
• Volume: 109
• Issue: 6
• Pages: 685-693

Dates

published

2006-06

received

2006-02-23

Contributors

author

S Mahtout

• Solid State Physics Group, Department of Physics, University of Bejaia, 06000 Bejaia, Algeria

author

M Belkhir

• Solid State Physics Group, Department of Physics, University of Bejaia, 06000 Bejaia, Algeria

References

• 1. M.F. Jarrold, Sciences, 252, 1085, 1991; M.F. Jarrold, V.A. Constant, Phys. Rev. Lett., 67, 2994, 1991
• 2. Y. Luo, J. Zhao, G. Wang, Phys. Rev. B, 60, 10703, 1999; C. Zhao, K. Balasubramanian, J. Chem. Phys., 116, 3690, 2002; K. Laasonen, R.M. Nieminen, J. Phys., Condens. Matter, 2, 1509, 1990; X. Jing, N. Troullier, D. Dean, N. Benggeli, J.R. Chelikowsky, Phys. Rev. B, 50, 12234, 1994; S. Wei, R.N. Barnett, U. Landman, Phys. Rev. B, 55, 7935, 1997; S. Li, R.J. Van Zee, W. Weltner, Jr., K. Raghavachari, Chem. Phys. Lett., 243, 275, 1995; E.C. Honea, A. Ogura, C.A. Murray, Nature, 366, 42, 1993
• 3. K.D. Rinnen, M.L. Mandich, Phys. Rev. Lett., 69, 1823, 1992; K. Fuke, K. Tsukamoto, F. Misaizu, M. Sanekata, J. Chem. Phys., 99, 7807, 1993; S. Li, R.J. Van Zee, W. Weltner, Jr., K. Raghavachari, Chem. Phys. Lett., 243, 275, 1995; B. Marsen, M. Lonfat, P. Scheier, K. Sattler, Phys. Rev. B, 62, 6892, 2000; D.E. Bergeron, A.W. Kastleman, Jr., J. Chem. Phys., 117, 3219, 2002
• 4. E. Kaxiras, Phys. Rev. Lett., 64, 551, 1990; E. Kaxiras, K. Jackson, Phys. Rev. Lett., 71, 727, 1993; A. Bahel, M.V. Ramakrishna, Phys. Rev. B, 51, 13849, 1995; J. Song, S.E. Ulloa, D.A. Drabold, Phys. Rev. B, 53, 8042, 1996; B.X. Li, P.L. Cao, Phys. Rev. A, 62, 23201, 2000; S.N. Behera, B.K. Panda, S. Mukherjee, P. Entel, Phase Transit., 75, 41, 2002; B.-X. Li, P.-L. Cao, S.-C. Zhan, Phys. Lett. A, 316, 252, 2003; S. Yoo, X.C. Zeng, X. Zhu, J. Bai, J. Am. Chem. Soc., 125, 13316, 2003; N.N. Nair, T. Bredow, K. Jug, J. Comput. Chem., 25, 1255, 2004
• 5. M.R. Garey, D.S. Johnson, Computers and Intractability: A Guide to the Theory of NP-Completeness, Freeman, San Francisco, CA 1979; C. Peterson, J.R. Anderson, Complex Sys., 2, 59, 1988
• 6. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Oxford University, New York 1987
• 7. S. Kirkpatrick, C.D. Gelatt, Jr., M.P. Vecchi, Science, 220, 671, 1983
• 8. A. Bahel, M.V. Ramakrishna, Phys. Rev. B, 51, 138849, 1995
• 9. J. Pan, A. Bahel, M.V. Ramakrishna, Surf. Rev. Lett., 3, 341, 1996
• 10. P. Ordejón, E. Artacho, J.M. Soler, Phys. Rev. B (Rapid Commun.), 53, 10441, 1996
• 11. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez- -Portal, J. Phys., Condens. Matter, 14, 2745, 2002
• 12. J.P. Perdew, A. Zunger, Phys. Rev. B, 23, 5048, 1981
• 13. B. Liu, Z. Lu, B. Pan, C.Z. Wang, K.M. Ho, J. Chem. Phys., 109, 9401, 1998
• 14. J.C. Grossman, L. Mitas, Phys. Rev. Lett., 74, 1323, 1995
• 15. C. Pouchan, D. Bégué, J. Chem. Phys., 121, 4628, 2004
• 16. I. Lee, K.J. Chang, Y.H. Lee, J. Phys., Condens Matter, 6, 741, 1994
• 17. K.-M. Ho, A.A. Shvartsburg, B. Pan, Z.-Y. Lu, C.-Z. Wang, J.G. Wacker, J.L. Fye, M.F. Jarrold, Nature, 392, 582, 1998
• 18. C.M. Rohlfing, K. Raghavachari, Chem. Phys. Lett., 167, 559, 90
• 19. M.V. Ramakrishna, A. Bahel, J. Chem. Phys., 104, 9833, 1996
• 20. X.L. Zhu, X.C. Zeng, Y.A. Lei, J. Chem. Phys., 120, 8985, 2004
• 21. X.G. Gong, V. Kumar, Phys. Rev. Lett., 70, 2078, 1993
• 22. A.A. Shvartsburg, B. Liu, Z.Y. Lu, C.Z. Wang, M.F. Jarrold, K.M. Ho, Phys. Rev. Lett., 83, 2167, 1999
• 23. K. Deng, J. Yang, L. Yuan, Q. Zhu, Phys. Rev. A, 62, 045201, 2000
• 24. Quantum Mechanical ab initio Calculation of the Properties of Crystalline Materials, Ed. C. Pisani, Springer, Berlin 1996, p. 183
• 25. X.G. Gong, Q.Q. Zheng, Y.Z. He, J. Phys., Condens. Matter, 7, 577, 1995
• 26. S. Furukawa, T. Miyasato, Phys. Rev. B, 38, 5726, 88
• 27. S. Tripathy, R.K. Sony, S.K. Ghoshal, K.P. Jain, Bull. Mater. Sci., 24, 285, 2001

Identifiers

DOI

10.12693/APhysPolA.109.685