Charge-transfer molecular dynamics of aluminium nitride

被引：4
|
作者：
Catá, GF
Lorenzo, GR
Odriozola, JA
Alvarez, LJ
机构：
[1] Univ Nacl Autonoma Mexico, Inst Matemat, Lab Simulat Mat, Unidad Cuernavaca, Cuernavaca 62210, Morelos, Mexico
[2] Inst Super Ciencias & Tecnol Nucl, Havana, Cuba
[3] Univ Seville, CSIC, Inst Ciencia Mat Sevilla, E-41012 Seville, Spain
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 356卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(02)00378-0
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：
Charge-transfer molecular dynamics simulations of AlN were performed in the microcanonical ensemble with a nonstoichiometric and defective system in order to achieve a realistic representation of the material. Structural properties and the infrared and nuclear magnetic resonance spectra were calculated. The results suggest that the degree of nonstoichiometry and the population of defects may produce considerable effects on the experimental studies using IR and Al-27 NMR techniques. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：127 / 132
页数：6
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