Energy landscape of Au-13: a global view of structure transformation

时间:2020-07-07作者:浏览量:60


Energy landscape of Au-13: a global view of structure transformation

作者:Li, XT (Li, Xiao-Tian)[ 1,2 ] ; Xu, SG (Xu, Shao-Gang)[ 1,2 ] ; Yang, XB (Yang, Xiao-Bao)[ 1,2,3 ] ; Zhao, YJ (Zhao, Yu-Jun)[ 1,2,3 ]


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PHYSICAL CHEMISTRY CHEMICAL PHYSICS


卷: 22  期: 8  页: 4402-4406

DOI: 10.1039/c9cp06463j


出版年: FEB 28 2020


文献类型:Article


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摘要

It has long been a challenge in physics and chemistry to acquire a global picture of the energy landscape of a specific material, as well as the kinetic transformation process between configurations of interest. Here we have presented a comprehensive approach to deal with the structure transformation problem, along with the illustration of the energy landscape, as exemplified with the case of Au-13. A configuration space based on interatomic distances was proposed and demonstrated to have a strong correlation between structure and energy, with application in structure analysis to screen for trial transition pathways. As several representative configurations and their transition pathways ascertained and by projecting on a plane, a visual two-dimensional contour map was sketched revealing the unique energy landscape of Au-13. It shows that the 2D and 3D clusters form two funnels in the high-dimensional configuration space, with a transition pathway with a 0.976 eV barrier bridging them.


关键词

KeyWords Plus:GENERALIZED GRADIENT APPROXIMATION; FINDING SADDLE-POINTS; LENNARD-JONES; THEORETICAL CHEMISTRY; GOLD


作者信息

通讯作者地址: Zhao, YJ (通讯作者)


显示更多South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China.

通讯作者地址: Zhao, YJ (通讯作者)

显示更多South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China.

通讯作者地址: Zhao, YJ (通讯作者)

显示更多South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China.

地址:


显示更多[ 1 ]‎ South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China

显示更多[ 2 ]‎ South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China

显示更多[ 3 ]‎ South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China

电子邮件地址:zhaoyj@scut.edu.cn


基金资助致谢

基金资助机构显示详情授权号

National Natural Science Foundation of China


11574088

51431001

National Natural Science Foundation of China


51621001

National Natural Science Foundation of Guangdong Province


2016A030312011

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出版商

ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND


期刊信息

Impact Factor (影响因子): Journal Citation Reports

类别 / 分类

研究方向:Chemistry; Physics


Web of Science 类别:Chemistry, Physical; Physics, Atomic, Molecular & Chemical