Mapping structure-property relationships in fullerene systems:a computational study from C_(20)to C_(60)  

作　　者：Bin Liu Jirui Jin Mingjie Liu 

机构地区：[1]Department of Chemistry,University of Florida,Gainesville,FL 32611,USA [2]Quantum Theory Project,University of Florida,Gainesville,FL 32611,USA

出　　处：《npj Computational Materials》2024年第1期833-843,共11页计算材料学(英文)

基　　金：supported by the University of Florida’s new faculty start-up funding.

摘　　要：Fullerenes,as characteristic carbon nanomaterials,offer significant potential for diverse applications due to their structural diversity and tunable properties.Numerous isomers can exist for a specific fullerene size,yet a comprehensive understanding of their fundamental properties remains elusive.

关 键 词：PROPERTIES PROPERTY ISOMERS 

分 类 号：O62[理学—有机化学]