光电子能谱与密度泛函方法对Cr_nSi_(12)~-(n=1,2,3)团簇的研究
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- 英文论文题名：Photolectron Spectroscopy and Density Functional Calculations of Cr_nSi_(12)~-(n=1,2,3) Clusters
- 论文作者：杨斌 ; 王鹏 ; 许洪光 ; 卢胜杰 ; 张文静 ; 郑卫军
- 英文论文作者：Bin Yang ; Peng Wang ; Hong-guang Xu ; Shengjie Lu ; Wenjing Zhang ; Weijun Zheng ; Insitute of Chemistry ; Chinese Academy of Science
- 年：2016
- 作者机构：中国科学院化学研究所;
- 论文关键词：光电子能谱 ; 密度泛函 ; 铬硅团簇
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十四分会：化学动力学
- 语种：中文
- 分类号：O641.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十四分会 ; 化学动力学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：132k
- 原文格式：D
- 会议级别：全国
摘要
采用激光溅射的方法产生了铬掺杂硅Cr_nSi_(12)~-(n=1,2,3)系列负离子团簇,通过对Cr_nSi_(12)~-(n=1,2,3)负离子团簇进行光电子能谱研究获得该系列团簇的垂直脱附能VDEs和绝热脱附能ADEs。我们采用密度泛函方法计算光电子能谱与密度泛函方法研究Cr_nSi_(12)~-(n=1,2,3),获得Cr_nSi_(12)~-(n=1,2,3)团簇的结构,认识到Cr_nSi_(12)~-(n=1,2,3)团簇电子分布、磁性等性质,阐明了多个过渡金属对硅笼结构的稳定作用。
Chromium-doped silicon cluster anions, CrnSi_(12)~-(n=1,2,3), were generated by laser vaporization and investigated by anion photoelectron spectroscopy. The vertical detachment energies(VDEs) and adiabatic detacment energies(ADEs) of these clusters have been obtained. Combined with the density functional calculations, we are investigating the geometry structures and the electronic structures of these clusters. With these experimental and theoretical methods, we want to illustate the effect of multiple TM atoms on the equilibrium structures of silicon frameworks, as well as the electronic and magnetic properties of TM-Si binary clusters.
Chromium-doped silicon cluster anions, CrnSi_(12)~-(n=1,2,3), were generated by laser vaporization and investigated by anion photoelectron spectroscopy. The vertical detachment energies(VDEs) and adiabatic detacment energies(ADEs) of these clusters have been obtained. Combined with the density functional calculations, we are investigating the geometry structures and the electronic structures of these clusters. With these experimental and theoretical methods, we want to illustate the effect of multiple TM atoms on the equilibrium structures of silicon frameworks, as well as the electronic and magnetic properties of TM-Si binary clusters.
引文