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Aggregation behavior and non‐covalent functionalization of borofullerenes B 28 , B 38 , and B 40 : A density functional theory investigation
Author(s) -
Yang Le,
Li Ying,
Hao Debo,
Li Lanlan,
Peng Huifen,
Jin Peng
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25921
Subject(s) - density functional theory , fullerene , surface modification , covalent bond , intermolecular force , cluster (spacecraft) , chemistry , chemical physics , boron , excited state , computational chemistry , nanotechnology , materials science , molecule , atomic physics , organic chemistry , physics , computer science , programming language
Fullerene‐like boron clusters (borofullerenes) are rising stars in the field of cluster chemistry. In this work, density functional theory calculations revealed that the recently reported small borofullerenes B n (n = 28, 38, and 40) are all highly reactive and tend to form dimers and even trimers spontaneously. In addition, the non‐covalent modification of these borofullerenes by various cycloparaphenylene nanorings can form stable host‐guest systems with substantial intermolecular charge transfer at both ground and excited states. Our results demonstrate that the borofullerenes are versatile platform for exohedral functionalization, and are very promising candidates for the design of novel nanomaterials with desirable properties.