PL EN


Preferences help
enabled [disable] Abstract
Number of results
2006 | 109 | 6 | 685-693
Article title

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

Authors
Content
Title variants
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
Year
Volume
109
Issue
6
Pages
685-693
Physical description
Dates
published
2006-06
received
2006-02-23
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
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv109n601kz
Identifiers
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.