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First Principles Study of the Interaction of Rare Gases in a U@C 60 Fullerene
Author(s) -
Lei Yanyu,
Jiang Wanrun,
Gao Yang,
Xu Dexuan,
Wang Bo,
Wang Zhigang
Publication year - 2016
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201601389
Subject(s) - rare gas , fullerene , electron , atom (system on chip) , density functional theory , chemical physics , atomic physics , chemistry , materials science , computational chemistry , physics , nuclear physics , organic chemistry , computer science , embedded system
To understand the interaction between rare gases and actinide endohedral metallofullerenes (EMFs), we use first‐principles density functional theory calculations to analyze the UNg@C 60 system encapsulating a heavy rare gas atom (Ng=Ne, Ar) in EMF U@C 60 . The results show that U and rare gase atoms lose electrons, while the carbon cage gain electrons, and the order of magnitude of charge transfer is about 0.1 e. With the increase of atomic number of rare gases, the polarization effect and electronic correlation between U@C 60 and rare gases are gradually enhanced which results in the electron cloud overlap. Our work helps to form a deeper understanding of the embedment mechanism of rare gas in confined conditions.