Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes?

被引：13

作者：

Aghajamali, Alireza ^{[1
]}

Karton, Amir ^{[1
]}

机构：

[1] Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 779卷

基金：

澳大利亚研究理事会;

关键词：

Force fields; Interatomic potentials; Machine-learning; Fullerenes; Isomerization energies; AMORPHOUS-CARBON; POTENTIALS; C-60; REAXFF; DESIGN;

D O I：

10.1016/j.cplett.2021.138853

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We evaluate the performance of carbon force fields for 1811 C-60 PW6B95-D3/Def2-QZVP isomerization energies. Several force fields (most notably the machine-learning GAP-20 potential) exhibit a high statistical correlation with the DFT isomerization energies. Therefore, linear scaling of the isomerization energies can significantly improve the accuracy. The best scaled force fields attain mean-absolute deviations of 8.5 (GAP-20), 12.3 (LCBOPI and REBO-II), and 13.3 (ABOP) kcal mol(-1), which translate to mean-absolute relative deviations of 4.7% (GAP20), 6.5% (LCBOP-I), 6.6% (REBO-II) and 7.1% (ABOP). Therefore, these force fields offer a computationally economical way for exploring the relative energies of fullerenes.

引用

页数：5

共 43 条

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