Chrome Extension
WeChat Mini Program
Use on ChatGLM
VIPCreated with Sketch.

Ba_8Si_(46)、Ba_8Cu_6Si_(40)和Ba_8Au_6Si_(40)电子特性的研究

ZHENG Yan,SHI Li-Bin

Journal of Atomic and Molecular Physics（2008）

Cited 22|Views2
No score
Abstract
布居分析和态密度结果均表明,Ba8Si46化合物中Ba原子6s轨道上电子一部分向5d轨道转移,另一部分向笼上Si原子3p轨道转移.对于Ba8Cu6Si40、Ba8Au6Si40分析结果表明,由于Cu(Au)向Si转移部分电子,导致了Cu(Au)-6c与Si-24k原子间成键由共价键趋向离子键.带结构的分析表明三者均为弱金属,其中Ba8Cu6Si40和Ba8Au6Si40的导电能力更强一些.
More
Translated text
Key words
electronic structure,clathrate,density function theory
AI Read Science
Must-Reading Tree
Example
Generate MRT to find the research sequence of this paper
Chat Paper
Summary is being generated by the instructions you defined