Studies of LaAlO3 {100} surfaces by molecular dynamics simulations

被引：24

作者：

Jacobs, JP ^{[1
]}

SanMiguel, MA ^{[1
]}

Alvarez, LJ ^{[1
]}

机构：

[1] ACERINOX SA, DEPT I&D, ALGECIRAS, SPAIN

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 390卷

关键词：

LaAlO3; molecular dynamics; surfaces;

D O I：

10.1016/S0166-1280(96)04774-4

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 [物理化学]; 081704 [应用化学];

摘要：

Molecular dynamics simulations were used to study the bulk and {100} surface of LaAlO3. Bulk and surface structures and vibrational spectra are reported. Both the AlO2 and LaO surface termination were studied. The LaO termination is clearly more stable than the AlO2 termination.

引用

页码：193 / 198

页数：6

共 17 条

[1]

ADAMS DJ, 1970, PHYSICA B, V79, P159

[2]

Allen M.P., 1987, Computer Simulation of Liquids, DOI DOI 10.1093/OSO/9780198803195.001.0001

[3]

MICROPORE FORMATION MECHANISMS IN GAMMA-AL2O3 [J].