引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 2588次   下载 1075 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Photoelectron Spectroscopy and Density Functional Calculations of TiGen- (n=7-12) Clusters
Xiao-jiao Deng, Xiang-yu Kong, Xi-ling Xu, Hong-guang Xu, Wei-jun Zheng
Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
Abstract:
The growth pattern and electronic properties of TiGen- (n=7-12) clusters were investigated using anion photoelectron spectroscopy and density functional theory calculations. For both anionic and neutral TiGen clusters, a half-encapsulated boat-shaped structure appears at n=8, and the boat-shaped structure is gradually covered by the additional Ge atoms to form Gen cage at n=9-11. TiGe12- cluster has a distorted hexagonal prism cage structure. According to the natural population analysis, the electron transfers from the Gen framework to the Ti atom for TiGen-/0 clusters at n=8-12, implying that the electron transfer pattern is related to the structural evolution.
Key words:  Photoelectron spectroscopy  Density functional theory  Germanium clusters
FundProject:
TiGen-(n=7~12)团簇的光电子能谱及密度泛函理论研究
邓晓娇, 孔祥玉, 徐西玲, 许洪光, 郑卫军
中国科学院化学研究所, 北京分子科学国家实验室, 分子反应动力学国家重点实验室, 北京 100190
摘要:
关键词:  
DOI:10.1063/1674-0068/29/cjcp1511232
分类号: