Theoretical investigations on stable structures of C60-nNn (n=2-12): Symmetry, model interaction, and global optimization
作者:Cheng, YH (Cheng, Yun-Hua)[ 1 ] ; Liao, JH (Liao, Ji-Hai)[ 1 ] ; Zhao, YJ (Zhao, Yu-Jun)[ 1,2 ] ; Ni, J (Ni, Jun)[ 3 ] ; Yang, XB (Yang, Xiao-Bao)[ 1,2 ]
CARBON
卷: 154 页: 140-149
DOI: 10.1016/j.carbon.2019.07.086
出版年: DEC 2019
文献类型:Article
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摘要
Combining the extended cluster expansion method and the first-principles calculations, we have systematically investigated the structural stabilities of nitrogen doped C-60 fullerene. With the structural recognition, we have calculated all possible isomers of C60-nNn (n = 1-4) to obtain their ground state structures using the first-principles method. For C60-nNn (n = 5-9) heterofullerenes, we have estimated the energy by the extended cluster expansion method to screen the candidates efficiently, followed by first-principles confirmation for the low-lying structures. For C60-nNn with more than 9 nitrogen atoms, we developed a classification method to select the candidates and successfully obtained the low-lying isomers. The most stable structures for C60-nNn (n = 3-11) we obtained have lower energies compared to the structures in previous studies. Notably, we have found 26 low-lying structures of C48N12 azafullerenes, from their 11.6 billion isomers. (C) 2019 Elsevier Ltd. All rights reserved.
关键词
KeyWords Plus:TOTAL-ENERGY CALCULATIONS; SUBSTITUTION PATTERNS; ELECTRONIC-PROPERTIES; VIBRATIONAL-SPECTRA; MAGNETIC-PROPERTIES; HETEROFULLERENES; C48N12; C-60; FULLERENES; C59N
作者信息
通讯作者地址: Yang, XB (通讯作者)
显示更多South China Univ Technol, Dept Phys, 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, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China
[ 3 ] Ts Nghua Univ, Dept Phys, State Key Lab Low Dimens Quantum Phys, Beijing 100084, Peoples R China
电子邮件地址:scxbyang@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
11474100
U1601212
11574088
51675494
Open Research Fund Program of the State Key Laboratory of Low-Dimensional Quantum Physics
KF201809
Guangdong Natural Science Funds for Distinguished Young Scholars
2014A030306024
Fundamental Research Funds for the Central Universities
2018ZD46
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出版商
PERGAMON-ELSEVIER SCIENCE LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
期刊信息
Impact Factor (影响因子): Journal Citation Reports
类别 / 分类
研究方向:Chemistry; Materials Science
Web of Science 类别:Chemistry, Physical; Materials Science, Multidisciplinary