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