|
OALib Journal期刊
ISSN: 2333-9721
费用：99美元
|
|
|
|
金刚石(111)面原子簇模型的选取对表面与甲基相互作用势计算结果的影响
DOI: 10.11858/gywlxb.1995.01.008, PP. 49-52
Keywords: 金刚石(111)面,甲基,相互作用势,分子簇模型
Abstract:
从理论和计算上分析了金刚石(111)面分子簇模型的选取对甲基与表面相互作用势曲线的影响，得到了选取具有表面结构的原子层数少的小模型具有相当的合理性。计算的结果与选取较多原子层数的大模型相比，反应能量误差仅为20kJ/mol左右数量级。还提出了进一步选取更合理模型应遵循的原则。
| [1] | Matsumoto S, Sato Y, Tsutsumi M, et al. J Mater Sci, 1982, 17: 2963.
|
| [2] | Gelii F G, White D, Purdes A J. J Appl Phys, 1991, 70: 5636.
|
| [3] | Mohri T, Namba Y. J Appl Phys, 1984, 55: 3276.
|
| [4] | Hirose Y, Terasawa Y. Jpn J Appl Phys, 1986, 25: 1591.
|
| [5] | Matsumoto M, Hino M, Kobayashi T. Appl Phys Lett, 1987, 51: 737.
|
| [6] | Harris S J, Weiner A M. Appl Phys Lett, 1989, 55: 2179.
|
| [7] | Harris S J, Weiner A M. Appl Phys Lett, 1988, 53: 1605.
|
| [8] | Harris S J. J Appl Phys, 1989, 65: 3044.
|
| [9] | Tsuda M, Nakajima M, Oikawa S. J Am Chem Soc, 1986, 108: 5780.
|
| [10] | Huang D, Frenklach M, Maroncelli M. J Phys Chem, 1988, 92: 6379.
|
| [11] | Huang D, Frenklach M. J Phys Chem, 1991, 95: 3692.
|
| [12] | Valone S M, Trkula M, Laia J R. J Mater Res, 1990, 5: 2296.
|
| [13] | Liu Bo, Li Yanxin, Qian Xingzhong, et al. 高等学校化学学报, 1994, 15(1): 85.
|
| [14] | Dewar M J S, Thiel W J. J Am Chem SOC, 1977, 99: 4899.
|
| [15] | Dewar M J S, Zoebisch E G, Healy E F, et al. J Am Chem Soc, 1985, 107: 3902.
|
| [16] | Stewart J J P. J Comput Chem, 1989, 10: 209.
|
Full-Text
|
|
Contact Us
service@oalib.com QQ:3279437679 
WhatsApp +8615387084133
|
|
