Ab initio simulation of the fundamental vibrational frequencies of selected pyrite-type pnictides

被引：21
|
作者：
Meier, M. [1 ]
Weihrich, R. [1 ]
机构：
[1] Univ Regensburg, Inst Anorgan Chem, D-93040 Regensburg, Germany
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 461卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2008.05.030
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：
DFT calculations on pyrite-type SiP2, PtN2, PtP2 and PtAs2 have been performed using the CRYSTAL06 code for the simulation of fundamental vibrational frequencies in periodic systems. The obtained spectra of SiP2, PtP2 and PtAs2 are in very good agreement with available Raman and IR studies. The vibrational spectra of the novel PtN2 is calculated including Raman and IR data. The results are discussed with respect to the dumbbell structural units and related compounds. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：38 / 41
页数：4
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