Effect of hydrogen on ground-state structures of small silicon clusters

Physical Review B - Condensed Matter and Materials Physics

Volumn 64, Issue 20, 2001, Pages

  Balamurugan, D ^a   Prasad, R ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; SILICON;

ARTICLE; CALCULATION; CHEMICAL BINDING; CLUSTER ANALYSIS; ELECTRONICS; ENERGY; GEOMETRY; HYDROGEN BOND; HYDROGENATION; MOLECULAR DYNAMICS; STRUCTURE ANALYSIS;

EID: 0001644787     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.205406     Document Type: Article

References (59)

1. R F. Service, Science271, 920 (1996)
2. ScienceA P. Alivisatos, 271, 933 (1996)
3. ScienceG E. Scuseria, 271, 942 (1996)
4. ScienceM F. Jarrold, 252, 1085 (1991)
5. N E B. Cowern, G. Mannino, P A. Stolk, F. Roozeboom, H G A. Huizing, J G M. van Berkum, F. Cristiano, A. Claverie, and M. Jaraíz, Phys. Rev. Lett.82, 4460 (1999)
6. V. Kumar, K. Esfarjani, and Y. Kawazoe, in Clusters and Nanometrials, edited by Y. Kawazoe, T. Kondow, and K. Ohno, Springer Series in Cluster Physics (Springer-Verlag, Heidelberg, 2000), p. 9.
7. R. Prasad and S R. Shenoy, Phys. Lett. A218, 85 (1996).
8. H. Fritzsche, Annu. Rev. Mater. Sci. (to be published).
9. F. Buda, Ph.D. thesis, SISSA, Trieste, Italy, 1989.
10. F. Buda, G L. Chiarotti, R. Car, and M. Parrinello, Physica B170, 98 (1991).
11. G R. Gupte, R. Prasad, V. Kumar, and G L. Chiarotti, Bull. Mater. Sci.20, 429 (1997).
12. S B. Zhang and H M. Branz, Phys. Rev. Lett.84, 967 (2000).
13. P A. Fedders, Phys. Rev. B61, 15 797 (2000).
14. B. Tuttle and J B. Adams, Phys. Rev. B57, 12 859 (1998).
15. B. Tuttle, C G. Van de Walle, and J B. Adams, Phys. Rev. B59, 5493 (1999).
16. H M. Branz, Phys. Rev. B59, 5498 (1999).
17. S. Gallego, J. Avila, M. Martin, X. Blase, A. Taleb, P. Dumas, and M C. Asensio, Phys. Rev. B61, 12 628 (2000).
18. H. Fritzche, J. Non-Cryst. Solids6, 49 (1971).
19. S C. Agarwal, Indian J. Pure Appl. Phys.34, 597 (1996).
20. S C. Agarwal, Bull. Mater. Sci.19, 39 (1996).
21. A K. Sinha and S C. Agarwal, J. Vac. Sci. Technol. B18, 1805 (2000).
22. G. Onida and W. Andreoni, Chem. Phys. Lett.243, 183 (1995).
23. V. Meleshko, Yu. Morokov, and V. Schweigert, Chem. Phys. Lett.300, 118 (1999).
24. T. Miyazaki, T. Uda, I. Stich, and K. Terakura, Chem. Phys. Lett.261, 346 (1996).
25. M T. Swihart and S L. Girshick, Chem. Phys. Lett.307, 527 (1999).
26. M T. Swihart and S L. Girshick, J. Phys. Chem. B103, 64 (1999).
27. A A. Shvartsburg, M F. Jarrold, B. Liu, Z. Lu, C. Wang, and K. Ho, Phys. Rev. Lett.81, 4616 (1998).
28. G R. Gupte and R. Prasad, Int. J. Mod. Phys. B12, 1737 (1998).
29. G R. Gupte and R. Prasad, Int. J. Mod. Phys. B12, 1607 (1998).
30. The ratio of computational effort involved in CPMD and NTBMD calculations is about two orders of magnitude.
31. N. Chakraborti, P. Sarathi De, and R. Prasad, Z. Metallkd.90, 508 (1999).
32. R. Prasad and N. Chakraborti, Met. Mater. Process.10, 203 (1998).
33. H. Murakami and T. Kanayama, Appl. Phys. Lett.67, 2341 (1995).
34. P. Ballone, W. Andreoni, R. Car, and M. Parrinello, Phys. Rev. Lett.60, 271 (1988).
35. Z. Lu, C. Wang, and K. Ho, Phys. Rev. B61, 2329 (2000).
36. K. Raghavachari and V. Logovinsky, Phys. Rev. Lett.55, 2853 (1985).
37. M. Menon and K R. Subbaswamy, Phys. Rev. B47, 12 754 (1993).
38. R. Car and M. Parrinello, Phys. Rev. Lett.55, 2471 (1985).
39. For a review, see, for example, M. Parrinello, Solid State Commun.102, 107 (1997)
40. D K. Remler and P A. Madden, Mol. Phys.70, 921 (1990).
41. G B. Bachelet, D R. Hamann, and M. Schlüter, Phys. Rev. B26, 4199 (1982).
42. D M. Ceperley and B J. Alder, Phys. Rev. Lett.45, 566 (1980).
43. J P. Perdew and A. Zunger, Phys. Rev. B23, 5048 (1981).
44. See, for example, J M. Haile, Molecular Dynamics Simulation (Wiley, New York, 1992).
45. D. Hohl, R O. Jones, R. Car, and M. Parrinello, J. Am. Chem. Soc.111, 825 (1989).
46. W D. Allen and H F. Schaefer III, Chem. Phys.108, 243 (1986).
47. U. von Barth in The Electronic Structure of Complex Systems, edited by P. Phariseau and W. M. Temmerman, Vol. 113 of NATO Advanced Study Institute, Series B: Physics(Plenum, New York, 1984), p. 111.
48. R. Kishi, Y. Negishi, H. Kawamata, S. Iwata, A. Nakajima, and K. Kaya, J. Chem. Phys.108, 8039 (1998).
49. R. Kishi, S. Iwata, A. Nakajima, and K. Kaya, J. Chem. Phys.107, 3056 (1997).
50. M. Stutzmann, W B. Jackson, and C C. Tsai, Phys. Rev. B32, 23 (1985).
51. A. Gali, B. Aradi, P. Déak, W J. Choyke, and N T. Son, Phys. Rev. Lett.84, 4926 (2000).
52. On the Pauling scale, the electronegativity of hydrogen and silicon is 2.2 and 1.9, respectively. See, for example, Ref. 48.
53. Charge transfer is difficult to calculate as it is not a well-defined quantity. To estimate roughly the charge transfer from silicon to hydrogen in (formula presented) first we calculated amount of charge in cube of length 2.0 a.u with hydrogen at the center of the cube. A similar calculation was repeated for a single free H atom. The difference between the amount of charge in two cases shows approximately 0.25 electron transfer from (formula presented) to hydrogen atom.
54. Arthur Beiser, Perspectives of Modern Physics (McGraw Hill, New York, 1985), p. 300.
55. M. Galván, A D. Pino, Jr., and J D. Joannopoulos, Phys. Rev. Lett.70, 21 (1993).
56. J. Robles and L J. Bartolotti, J. Am. Chem. Soc.106, 3723 (1984).
57. R G. Parr and Z. Zhou, Acc. Chem. Res.26, 256 (1993).
58. M K. Harbola, Proc. Natl. Acad. Sci. U.S.A.89, 1036 (1992).
59. G D. Cody, in Semiconductors and Semimetals, edited by J. I. Pankove (Academic Press, New York, 1984), Vol. 21B, p. 65.