Molecular dynamics method wag applied to investigate the structure and stability of γ-Al2O3 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.
|ジャーナル||Applied Surface Science|
|出版ステータス||出版済み - 1998|
|イベント||Proceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 - Tokyo, Jpn|
継続期間: 1997 10月 27 → 1997 10月 30