Ab initio study of the physical properties of binary SimC n (m+n≤5) nanoclusters

Journal of Physics Condensed Matter

Volumn 18, Issue 31, 2006, Pages 7085-7102

  Yadav, P S ^a   Yadav, R K ^a   Agrawal, S ^a   Agrawal, B K ^a  

^a UNIVERSITY OF ALLAHABAD   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CARBON; COMPUTATIONAL METHODS; ELECTRONS; OPTIMIZATION; SILICON CARBIDE; THERMODYNAMICS;

BINARY NANOCLUSTERS; HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO); IONIZATION POTENTIALS (IP); LOWEST UNOCCUPIED MOLECULAR ORBITAL (LUMO);

NANOSTRUCTURED MATERIALS;

EID: 33746438893     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/18/31/004     Document Type: Article

References (60)

1. Jarrold M F and Constant V A 1991 Phys. Rev. Lett. 67 2994
2. Liu B, Lu Z Y, Pan B, Wang C Z and Ho K M 1998 J. Chem. Phys. 109 9401
3. Ho K M, Shvartsberg A A, Pan B, Lu Z Y, Wang C Z, Wacker J G, Fye J L and Jarrod M F 1998 Nature 392 582
4. Hunter J M, Fye J L and Jarrod M F 1994 Phys. Rev. Lett. 73 2063
5. Shvartsberg A A and Jarrod M F 1999 Phys. Rev. A 60 1235
6. Lu Z-Y, Wang C-Z and Ho K-M 2000 Phys. Rev. B 61 2329
7. Melinon P, Keghelian P, Perez A, Ray C, Lerme J, Pellarin M, Broyer M, Boudeulle M, Champagnon B and Rousset J L 1998 Phys. Rev. B 58 16481
8. Melinon P, Paillard V, Dupuis V, Perez A, Jensen P, Hoareau A, Broyer M, Vialle J L, Pellarin M, Baguenard B and Lerme J 1995 Int. J. Mod. Phys. B 9 339
9. Bernhard N and Bauer G H 1995 Phys. Rev. B 52 8829
10. Cernicharo J, Gottlieb C A, Guelin M, Thaddeus P and Vrtilek J M 1989 Astrophys. J. 341 L25
11. Thaddeus P, Cummins S E and Linke R A 1984 Astrophys. J. 283 L45
12. Ohishi M, Kaifu N, Kawaguchi K, Murakami A, Saito S, Yumamoto S, Ishikawa S-I, Fujitu Y, Shiratori Y and Ievine W M 1989 Astrophys. J. 345 L83
13. Bernath P F, Rogers S A, O'Brien L C, Brazier C R and McLean A D 1998 Phys. Rev. Lett. 60 197
14. Apponi A J, McCarthy M C, Gottlieb C A and Thaddeus P 1999 Astrophys. J. 516 L103
15. Withey P A and Graham W R M 1992 J. Chem. Phys. 96 4068
16. Van Orden A, Giesen T F, Provencal R A, Hwang H J and Saykally R J 1994 J. Chem. Phys. 101 10237
17. McCarthy M C, Apponi A J and Thaddeus P 1999 J. Chem. Phys. 110 10645
18. McCarthy M C, Apponi A J and Thaddeus P 1999 J. Chem. Phys. 111 7175
19. McCarthy M C, Apponi A J, Gottlieb C A and Thaddeus P 2000 Astrophys. J. 538 766
20. Raghavachari K and Binkley J S 1987 J. Chem. Phys. 87 2191 and references therein
21. Shen L N and Graham W R M 1989 J. Chem. Phys. 91 5115
22. Arnold D W, Bradforth S E, Kitsopoulos T N and Neumark D M 1991 J. Chem. Phys. 95 8753
23. Li S, Van Zee R J, Weltner W Jr and Raghavachari K 1995 Chem. Phys. Lett. 243 275 and references therein
24. Raghavachari K and Rohlfing C M 1991 J. Chem. Phys. 94 3670
25. Adamowicz L 1991 Chem. Phys. Lett. 185 244
26. Rohlfing C M and Raghavachari K 1992 J. Chem. Phys. 96 2114
27. Fye J L and Jarrold M F 1997 J. Phys. Chem. A 101 1836
28. Nakajima A, Taguwa T, Nakao K, Gomei M, Kishi R, Iwata S and Kaya K 1995 J. Chem. Phys. 103 2050
29. Pellarin M, Ray C, Melinon P, Lerme J, Vialle J L, Keghelian P, Perez A and Broyer M 1997 Chem. Phys. Lett. 277 96
30. Pellarin M, Ray C, Lerme J, Vialle J L, Broyer M, Blasé X, Keghelian P, Melinon P and Perez A 1999 J. Chem. Phys. 110 6927
31. Suzuki H 1979 Prog. Theor. Phys. 62 936
32. Tsuji T 1965 Ann. Tokyo Astron. Obs. 9 1
33. McCabe E M 1982 Mon. Not. R. Astron. Soc. 200 71
34. Merill P W 1926 Publ. Astron. Soc. Pac. 38 175
35. Sanford R F 1926 Publ. Astron. Soc. Pac. 38 177
36. Kleman R 1956 Astrophys. J. 123 162
37. Michalopoulos D L, Geusic M E, Langridge P R R and Smalley R E 1984 J. Phys. Chem. 80 3556
38. Li S-D, Zhao Z-G, Zhao X-F, Wu H-S and Jin Z-H 2000 Phys. Rev. B 64 195312
39. Becke A D 1993 J. Chem. Phys. 98 5648
40. Becke A D 1988 Phys. Rev. A 38 3098
41. Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
42. Miehlich B, Savin A, Stoll H and Preuss H 1989 Chem. Phys. Lett. 157 200
43. 2003 GAUSSIAN 03, Revision C.03, Gaussian, Inc., Pittsburgh PA
44. Huber K P and Herzberg G 1979 Constants of Diatomic Molecules (New York: Van Nostrand-Reinhold)
45. Grev R S and Schaefer H F III 1984 J. Chem. Phys. 80 3552
46. Fitzgerald G, Cole S J and Bartlett R J 1986 J. Chem. Phys. 85 1701
47. Rittby C M L 1991 J. Chem. Phys. 95 5609
48. Rittby C M L 1992 J. Chem. Phys. 96 6768
49. Rittby C M L 1994 J. Chem. Phys. 100 175
50. Rintelman J M and Gordan M S 2001 J. Chem. Phys. 115 1795
51. Alberts I L, Grev R S and Schaefer H F III 1990 J. Chem. Phys. 93 5046
52. Gomei M, Kishi R, Nakajima A, Iwata S and Kaya K 1997 J. Chem. Phys. 107 10051
53. Presilla-Marquez J D, Gay S C, Rittby C M L and Grahm W R M 1995 J. Chem. Phys. 102 6354
54. Gordon V D, Nathan E S, Apponi A J, McCarthy M C, Thaddeus P and Bostschwina P 2000 J. Chem. Phys. 113 5311
55. Duan X, Burggraf L W, Weeks D E, Davico G E, Schwartz R L and Lineberger W C 2002 J. Chem. Phys. 116 3601
56. Presilla-Marquez J D, Rittby C M L and Grahm W R M 1996 J. Chem. Phys. 104 2818
57. Presilla-Marquez J D and Grahm W R M 1990 J. Chem. Phys. 93 5424
58. Presilla-Marquez J D and Grahm W R M 1991 J. Chem. Phys. 95 5612
59. Presilla-Marquez J D and Grahm W R M 1992 J. Chem. Phys. 96 6509
60. Presilla-Marquez J D and Grahm W R M 1994 J. Chem. Phys. 100 181