Molecular dynamics study on the stability of γ-Al2O3 surfaces

被引:3
作者
Gunji, I [1 ]
Teraishi, K [1 ]
Endou, A [1 ]
Miura, R [1 ]
Yin, XL [1 ]
Yamauchi, R [1 ]
Kubo, M [1 ]
Chatterjee, A [1 ]
Miyamoto, A [1 ]
机构
[1] Tohoku Univ, Grad Sch Engn, Dept Chem Mat, Aoba Ku, Sendai, Miyagi 98077, Japan
关键词
gamma-Al(2)O(3); surface; structure; molecular dynamics; hydroxyl group;
D O I
10.1016/S0169-4332(98)00113-5
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Molecular dynamics method was applied to investigate the structure and stability of gamma-Al(2)O(3) surface with reference to three plane indices, namely, (100), (110), and (111). Analyses of coordination number shows that surface tetrahedral Al's were found to have more mobility than octahedral Al's. The largest change of the coordination number was observed in the (111) surface, which matches with the largest relaxation energy. The relaxation energies of (100) and (110) surfaces were found to be almost equal, and the stability of the octahedral Al's in these surfaces were compared from the analyses of the coordination numbers. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:549 / 554
页数:6
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