Structure and nonlinear optical properties of cationic defects in amorphous silicon dioxide. 1. Cluster studies

被引：6

作者：

Ferreira, AM ^{[1
]}

Kurtz, HA

Karna, SP

机构：

[1] Memphis State Univ, Dept Chem, Memphis, TN 38152 USA

[2] Memphis State Univ, Computat Res Mat Inst, Memphis, TN 38152 USA

[3] USAF, Res Lab, Space Vehicles Directorate, Kirtland AFB, NM 87117 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 20期

关键词：

D O I：

10.1021/jp993802t

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：

We present the first systematic ab initio study of cationic defects in a-SiO2. Cluster models are employed to show that the presence of cationic defects (H+, Li+, Be2+, Na+, and Mg2+) can have large effects on both the structure and (hyper)polarizabilities of the material. The interaction of the proton with the cluster model demonstrates that it is unique compared to the other group IA and IIA cations in the study.

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页码：4796 / 4800

页数：5

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