First-principles calculations of α-alumina (0001) surfaces energies with and without hydrogen

被引:0
作者
Tepesch, PD [1 ]
Quong, AA
机构
[1] Sandia Natl Labs, Livermore, CA 94550 USA
[2] Univ Calif Lawrence Livermore Natl Lab, Livermore, CA USA
来源
PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 2000年 / 217卷 / 01期
关键词
D O I
10.1002/(SICI)1521-3951(200001)217:1<377::AID-PSSB377>3.0.CO;2-B
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We used first-principles, mixed-basis (pseudo-atomic and plane-wave basis functions) pseudopotential calculations to study the energetics and structure of the alpha-alumina (0001) surface for three different terminations as well as two different hydrogen covered surfaces. The calculations show that over the range of chemical fields where a-alumina is stable, the stoichiometric (1-Al terminated) surface is the most stable with a surface energy of 2.13 J/m(2). The lowest values of the 2-Al-terminated and oxy gen terminated surface energies are 2.7 and 3.5 J/m(2), respectively. We find that hydrogen bonds weakly to the stoichiometric surface with a binding energy of 0.5 eV/bond and prefers to sit directly on top of the terminating Al atoms. Finally, we find that an oxygen terminated surface with one hydrogen atom per surface oxygen has a levier surface energy over the relevant range of chemical fields.
引用
收藏
页码:377 / 387
页数:11
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