Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H(n) rings and chains.
Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H(n) rings and chains.
复制标题
模型系统中金属-绝缘体转变的全构型相互作用研究：H(n) 环和链中的 Peierls 二聚化。
DOI：
10.1063/1.4792197
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
A. Monari
中科院分区：
文献类型：
--
作者：
E. Giner;G. L. Bendazzoli;S. Evangelisti;A. Monari
用从头算方法在模型体系中研究了伴随金属-绝缘体相变的Peierls二聚反应。这些是氢原子的链和环H（N），其通过使用N = 6至N = 14的最小STO-3G原子轨道基的完全Cl处理。我们描述和讨论的一些细节的势能面佩尔斯的二聚化和研究的本地化张量作为指示剂的金属-绝缘体转变。线性链和环的结果进行了比较。
The Peierls dimerization with associated metal-insulator transition is studied in a model systems with ab initio methods. These are chains and rings H(N) of hydrogen atoms treated by full CI using a minimal STO-3G atomic orbital basis for N = 6 to N = 14. We describe and discuss in some detail the potential energy surface governing Peierls' dimerization and study the localization tensor as the indicator of the metal-insulator transition. Results for linear chains and rings are compared.