Tight-binding quantum chemical molecular dynamics method: A novel approach to the understanding and design of new materials and catalysts

Catalysis Today

Volumn 100, Issue 1-2, 2005, Pages 11-25

  Selvam, Parasuraman ^a   Tsuboi, Hideyuki ^b   Koyama, Michihisa ^b   Kubo, Momoji ^b,c   Miyamoto, Akira ^b  

^a INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

^b TOHOKU UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Catalysts; Chemical reaction dynamics; Large scale calculations; Materials; Tight binding quantum chemical molecular dynamics

Indexed keywords

BINDING ENERGY; CERAMIC MATERIALS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; NANOTECHNOLOGY; POLYMERS; SEMICONDUCTOR MATERIALS;

CHEMICAL REACTION DYNAMICS; FUNCTIONAL MATERIALS; LARGE-SCALE CALCULATIONS; TIGHT-BINDING QUANTUM CHEMICAL MOLECULAR DYNAMICS (TB-QCMD);

CATALYSTS;

EID: 17344371753     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2004.12.020     Document Type: Conference Paper

References (99)

1. E. Teunissen, R.A. van Santen, A.P. Jansen, and F.B. van Duijneveldt J. Phys. Chem. 97 1993 203
2. J. Sauer, P. Uglieno, E. Garrone, and V.R. Saunders Chem. Rev. 94 1994 2095
3. S.P. Yuan, J.G. Wang, Y.W. Li, and H. Jiao J. Mol. Struct. (Theochem.) 674 2004 269
4. M. Brändle, and J. Sauer J. Am. Chem. Soc. 120 1998 1556
5. H. Takaba, A. Endou, A. Yamada, M. Kubo, K. Teraishi, K.G. Nakamura, K. Ishioka, M. Kitajima, A. Miyamoto, and A. Imamura Jpn. J. Appl. Phys. 39 2000 2435
6. Y. Inaba, T. Onozu, S. Takami, M. Kubo, A. Miyamoto, and A. Imamura Jpn. J. Appl. Phys. 40 2001 2991
7. T. Yokosuka, H. Kurokawa, S. Takami, M. Kubo, A. Miyamoto, and A. Imamura Jpn. J. Appl. Phys. 41 2002 2410
8. M. Elanany, P. Selvam, T. Yokosuka, S. Takami, M. Kubo, A. Imamura, and A. Miyamoto J. Phys. Chem. B 107 2003 1518
9. Y. Luo, P. Selvam, Y. Ito, S. Takami, M. Kubo, A. Imamura, and A. Miyamoto Organometallics 22 2003 2184
10. X. Wang, P. Selvam, C. Lv, M. Kubo, and A. Miyamoto J. Mol. Catal. A (Chem.) 220 2004 189
11. A. Suzuki, P. Selvam, T. Kusagaya, S. Takami, M. Kubo, A. Imamura, A. Miyamoto, Int. J. Quantum Chem., in press.
12. K. Sasata, T. Yokosuka, H. Kurokawa, S. Takami, M. Kubo, A. Imamura, T. Shinmura, M. Kanoh, P. Selvam, and A. Miyamoto Jpn. J. Appl. Phys. 42 2003 1859
13. H. Zhou, P. Selvam, K. Hirao, A. Suzuki, D. Kamei, S. Takami, M. Kubo, A. Imamura, and A. Miyamoto Tribol. Lett. 15 2003 155
14. C. Jung, Y. Ito, A. Endou, M. Kubo, A. Imamura, P. Selvam, and A. Miyamoto Catal. Today 87 2003 43
15. Y. Makino, T. Kusagaya, K. Suzuki, A. Endou, M. Kubo, P. Selvam, H. Ota, F. Yonekawa, N. Yamazaki, and A. Miyamoto Solid State Ionics 175 2004 847
16. E.J. Baerends, D.E. Elis, and P. Ros Chem. Phys. 2 1973 41
17. B. Delley Chem. Phys. Lett. 110 1986 329
18. R. Miura, H. Yamano, R. Yamauchi, M. Katagiri, M. Kubo, R. Vetrivel, and A. Miyamoto Catal. Today 23 1995 409
19. Y. Luo, P. Selvam, A. Endou, M. Kubo, A. Imamura, and A. Miyamoto J. Am. Chem. Soc. 22 2003 2184 (and references cited therein)
20. Y. Luo, P. Selvam, Y. Ito, M. Kubo, and A. Miyamoto Inorg. Chem. Commun. 6 2003 1243
21. Y. Luo, P. Selvam, M. Koyama, M. Kubo, and A. Miyamoto Inorg. Chem. Commun. 7 2004 566
22. Y. Luo, P. Selvam, M. Koyama, M. Kubo, and A. Miyamoto Chem. Lett. 33 2004 780
23. N. Koga Theor. Chem. Acc. 102 1999 285
24. L. Maron, and O. Eisenstein J. Phys. Chem. A 104 2000 7140
25. Y. Luo, X. Wan, Y. Ito, S. Takami, M. Kubo, and A. Miyamoto Chem. Phys. 282 2002 197
26. L. Maron, O. Eisenstein, F. Alary, and R. Poteau J. Phys. Chem. A 106 2002 1797
27. C. Boehme, and G. Wipff Inorg. Chem. 41 2002 727
28. J.V. Ortiz, and R. Hoffmann Inorg. Chem. 24 1985 2095
29. M. Meuwly, and M. Karplus J. Chem. Phys. 116 2002 2572
30. Q. Cui, M. Elstner, and M. Karplus J. Phys. Chem. B 106 2002 2721
31. Y. Luo, Ph.D. Thesis, Tohoku University, 2003.
32. H.J.P. De Lijser, and D.R. Arnol J. Phys. Chem. 100 1996 3996
33. D.R. Lide Handbook of Chemistry and Physics 79th ed. 1998 CRC Washington
34. G. Lanza, I.F. Fragalà, and T.J. Marks Organometallics 20 2001 4006
35. L. Maron, and O. Eisenstein J. Am. Chem. Soc. 123 2001 1036
36. X. Yang, A.M. Seyam, P.-F. Fu, and T.J. Marks Macromolecules 27 1994 4625
37. L. Jia, X. Yang, A.M. Seyam, I.D.L. Albert, P.-F. Fu, S. Yang, and T.J. Marks J. Am. Chem. Soc. 118 1996 7900
38. S.C. Ammal, H. Yamataka, M. Aida, and M. Dupuis Science 299 2003 1555
39. Y. Luo, Y. Ito, T. Kusagaya, A. Endou, M. Kubo, P. Selvam, A. Imamura, A. Miyamoto, Abstract of 91st Catal. Soc. Meeting, Japan, Yokohama, 26-27 March 2003, p. 40.
40. Y. Luo, Y. Ito, H. Zhong, A. Endou, M. Kubo, S. Manogaran, A. Imamura, and A. Miyamoto Chem. Phys. Lett. 384 2004 30
41. J. Kašpar, M. Graziani, and P. Fornasiero K.A. Gschneidner Jr. L. Eyring Handbook on the Physics and Chemistry of Rare Earths vol. 29 2000 Elsevier New York (Chapter 184)
42. Y. Liu, T. Hayakawa, T. Tsunoda, K. Suzuki, S. Hamakawa, K. Murata, R. Shiozaki, T. Ishii, and M. Kumagai Top. Catal. 22 2003 205
43. S. Hocěvar, J. Batista, and J. Levec J. Catal. 184 1999 39
44. P. Bera, S. Mitra, S. Sampath, and M.S. Hegde Chem. Commun. 2001 927
45. A. Martínez-Arias, R. Cataluña, J.C. Conesa, and J. Soria J. Phys. Chem. B 102 1998 809
46. P. Bera, K.R. Priolkar, P.R. Sarode, M.S. Hegde, S. Emura, R. Kumashiro, and N.P. Lalla Chem. Mater. 14 2002 3591
47. S. De Carolis, J.L. Pascual, L.G.M. Pettersson, M. Baudin, M. Wójcik, K. Hermansson, A.E.C. Palmqvist, and M. Muhammed J. Phys. Chem. B 103 1999 7627
48. M. Baudin, M. Wojcik, and K. Hermansson Surf. Sci. 468 2000 51
49. S.C. Su, and A.T. Bell J. Phys. Chem. B 102 1998 7000
50. Z. Dang, B.G. Anderson, Y. Amenomiya, and B.A. Morrow J. Phys. Chem. 99 1995 14437
51. R. Srinivasan, and B.H. Davis Catal. Lett. 14 1992 165
52. J.H. Bitter, K. Seshan, and J.A. Lercher J. Catal. 171 1997 279; J.H. Bitter, K. Seshan, and J.A. Lercher J. Catal. 176 1998 93; J.H. Bitter, K. Seshan, and J.A. Lercher J. Catal. 183 1999 336.
53. J.H. Bitter, K. Seshan, and J.A. Lercher J. Catal. 171 1997 279; J.H. Bitter, K. Seshan, and J.A. Lercher J. Catal. 176 1998 93; J.H. Bitter, K. Seshan, and J.A. Lercher J. Catal. 183 1999 336.
54. J.H. Bitter, K. Seshan, and J.A. Lercher J. Catal. 171 1997 279; J.H. Bitter, K. Seshan, and J.A. Lercher J. Catal. 176 1998 93; J.H. Bitter, K. Seshan, and J.A. Lercher J. Catal. 183 1999 336.
55. M. Alfredsson, and C.R.A. Catlow Phys. Chem. Chem. Phys. 3 2001 4129
56. H. Zhong, X. Wang, M. Fushimi, A. Endou, M. Kubo, P. Selvam, A. Imamura, and A. Miyamoto Trans. Mater. Res. Soc. Jpn. 29 2004 3735
57. J. Boor Jr. Ziegler-Natta Catalysis and Polymerization 1979 Academic Press New York
58. R. Martel, A. Rochefort, and P.H. McBreen J. Am. Chem. Soc. 120 1998 2421
59. R. Martel, and P.H. McBreen J. Phys. Chem. B 101 1997 4966
60. K. Ohe, H. Matsuda, T. Morimoto, S. Ogoshi, N. Chatani, and S. Murai J. Am. Chem. Soc. 116 1994 4125
61. M.J.S. Dewar J. Am. Chem. Soc. 106 1984 669
62. W.E. Charles, and H.B. Michael Organometallics 20 2001 5606
63. C. Woll, K. Weiss, and P.S. Bagus Chem. Phys. Lett. 332 2000 553
64. M.A. Aegerter, M. Jafelicci, D.F. Souza, and E.D. Zanotto Sol-Gel Science and Technology 1989 World Scientific Publishing Singapore
65. C.J. Brinker, and G.W. Scherer Sol-Gel Science: The Physics and Chemistry of Sol-Gel Processing 1990 Academic Press London
66. E.R. Pohl, F.D. Osterholtz, in: H. Ishida, G. Kumar (Eds.), Molecular Characterization of Composite Interfaces, Plenum Press, New York, 1985, p. 157.
67. S. Okumoto, N. Fujita, and S. Yamabe J. Phys. Chem. 102 1998 3991
68. K. Mizushima, P.C. Jones, P.J. Wiseman, and J.B. Goodenough Mater. Res. Bull. 15 1980 783
69. J.N. Reimers, and J.R. Dahn J. Electrochem. Soc. 139 1992 2091
70. J.R. Dahn, U. von Sacken, M.W. Juzkow, and H. Ai-Janaby J. Electrochem. Soc. 138 1991 2207
71. T. Ohzuku, A. Ueda, and M. Nagayama J. Electrochem. Soc. 140 1993 1862
72. J.R. Dahn, E.W. Fuller, M. Obrovac, and U. Sacken Solid State Ionics 69 1994 265
73. R.J. Gummow, A. De Kock, and M.M. Thackeray Solid State Ionics 69 1994 59
74. D.H. Jang, Y.J. Shin, and S.M. Oh J. Electrochem. Soc. 143 1996 2204
75. K. Suzuki, Y. Oumi, S. Takami, M. Kubo, and A. Miyamoto Jpn. J. Appl. Phys. 39 2000 4318
76. B. Ammundsen, G.R. Burns, M.S. Islam, H. Kanoh, and J. Roziere J. Phys. Chem. B 103 1999 5175
77. E. Deiss, A. Wokaun, J.L. Barras, C. Daul, and P. Dufek J. Electrochem. Soc. 144 1997 3877
78. G. Ceder, Y.M. Chiang, D.R. Sadoway, M.K. Aydinol, Y.I. Jang, and B. Huang Nature 392 1998 694
79. C. Wolverton, and A. Zunger Phys. Rev. B 57 1998 2242
80. L. Benco, J. Barras, M. Atanasov, C. Daul, and E. Deiss J. Solid State Chem. 145 1999 503
81. J.V. Ortiz, and R. Hoffmann Inorg. Chem. 24 1985 2095
82. M. Meuwly, and M. Karplus J. Chem. Phys. 116 2002 2572
83. K. Miyata, M. Hori, and T. Goto Jpn. J. Appl. Phys. 36 1997 5340
84. M. Schaepkens, T.E.F.M. Standaert, N.R. Rueger, P.G.M. Sebel, and J.M. Cook J. Vac. Sci. Technol. A 17 1999 26
85. K. Takahashi, A. Itoh, T. Nakamura, and K. Tachibana Thin Solid Films 374 2000 303
86. D. Zhang, and M.J. Kushner J. Vac. Sci. Technol. A 19 2001 524
87. C.F. Abrams, and D.B. Graves J. Appl. Phys. 86 1999 5938
88. J. Tanaka, C.F. Abrams, and D.B. Graves J. Vac. Sci. Technol. A 18 2000 938
89. T. Watanabe, H. Fujiwara, H. Noguchi, T. Hoshino, and I. Ohdomari Jpn. J. Appl. Phys. 38 1999 L366
90. H. Ohta, and S. Hamaguchi J. Chem. Phys. 115 2001 6679
91. P. Ho, J.E. Jonnannes, R.J. Buss, and E. Meeks J. Vac. Sci. Technol. A 19 2001 2344
92. P. Waara, J. Hannu, T. Norrby, and A. Byheden Tribol. Int. 34 2001 547
93. D.E. Weller, and J.M. Perez Lubr. Eng. 56 2000 39
94. M.Y. Wang, and W.F. Feng Tribol. Trans. 40 1997 521
95. S.W. Critchley, and P. Miles Proceedings of the Ind. Lubrication Symposium 1965 Scientific Publishers Oxford 21
96. G. McKay Chem. Eng. J. 86 2002 343
97. R. Weber, and H. Hagenmaiyer Chemosphere 38 1988 529
98. Y. Okamoto Chem. Phys. Lett. 310 1999 355
99. Y. Okamoto, and M. Tomonari J. Phys. Chem. A 103 1999 7686