标题
作者
作者:Cheng, YH (Cheng, Yun-Hua)[1 ]; Liao, JH (Liao, Ji-Hai)[1 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2 ]; Yang, XB (Yang, Xiao-Bao)[1,2 ]
期刊信息
摘要
It is challenging to determine the ground states of heterofullerenes due to the numerous isomers. Taking the C60-nBn heterofullerenes (1 <= n <= 4) as an example, our first-principles calculations with the isomer enumeration present the most stable structure of C57B3, which is energetically favored by 0.73 eV than the reported counterpart. It was difficult to conduct the enumeration for the isomers with n beyond 4 because of the expensive first-principle calculations. Here, we propose a nomenclature to enhance structural recognition and adopt an extended cluster expansion to describe the structural stabilities, in which the energies of the heterofullerenes with various concentrations are predicted by linear combination of the multi-body interactions. Unlike the conventional cluster expansion, the interaction parameters are derived from the enumeration of C60-nBn (n = 1 similar to 4), where there are only 4 coefficients to be fitted as a function of composition for the consideration of local bonding. The crossvalidation scores are 1 similar to 2 meV per atom for both C55B5 and C54B6, ensuring the ground states obtained from our model are in line with the first-principles results. With the help of the structural recognition, the extended cluster expansion could be further applied to other binary systems as an effective complement to the first-principle calculations.
关键词
KeyWords Plus:DOPED HETEROFULLERENES; FULLERENES; C-60; BUCKMINSTERFULLERENE; PATTERNS; C59N; TRANSISTORS; ISOMERS; C-70
作者信息
通讯作者地址:Yang, XB (通讯作者)
 | South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China. |
| South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China. |
地址:
电子邮件地址:scxbyang@scut.edu.cn
出版商
类别分类
研究方向:Science & Technology - Other Topics
Web of Science 类别:Multidisciplinary Sciences