Torsion induced topological deformations in C60

被引：0

作者：

Padole, Manjusha C. ^{[1
]}

Kotkar, Shivraj B. ^{[1
]}

Deshpande, Parag A. ^{[1
]}

机构：

[1] Indian Inst Technol Kharagpur, Dept Chem Engn, Quantum & Mol Engn Lab, Kharagpur 721302, W Bengal, India

来源：

MATERIALS TODAY COMMUNICATIONS | 2021年 / 27卷

关键词：

Topological defect; Fullerene; Strain energy; Stone-Wales defect; Density functional theory; MECHANICAL-PROPERTIES; FULLERENES; DEFECTS; MODEL;

D O I：

10.1016/j.mtcomm.2021.102201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Computational torsional deformation experiments were performed under the framework of density functional theory with C-60 based on the anisotropy in the molecule inducing different topological defects. The effects of torsional deformation on spheroid cage and strain energy were investigated. Different isomers possessing different strain energies during the deformation experiments were noticed. Stable as well as reactive isomers of C-60 which could withstand high pressures were identified including those induced with Stone-Wales defect.

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页数：6

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