Open AccessThe evolution of the structure and electronic properties of the fullerene derivatives C60（CF3）n(n=2, 4, 6, 10): A density functional calculation
Author(s) -
Chunmei Tang,
Xuan Chen,
Kuan Deng,
Fengrui Hu,
Huang De-Cai,
Xia Hai-yan
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.2675
Subject(s) - fullerene , density functional theory , electronic structure , spins , computational chemistry , materials science , electron , chemistry , physics , organic chemistry , condensed matter physics , quantum mechanics
The generalized gradient approximation GGA based on density functional theory DFT is used to analyze the evolution of the structure and electronic properties of the fullerene derivatives C60CF3n n=2, 4, 6, 10. It is found that among the three respective possible stable isomers of C60CF34 and C60CF36, the structure C60CF34 with ppp addition and C60CF36 with pppmp addition are the most stable structures, respectively. By analyzing the structures of C60CF32, C60CF341C60CF361, and C60CF310, it was found that both the average C—C bond length and the CC60—CCF3 bond length increase with the increase of the CF3 number. It was found from the electronic properties of four compounds that the heat of reaction of the compounds almost linearly increases with the number of the CF3, and its maximum appears at n=6, thus, C60CF36 should be the most easily synthesized derivative. It is known from the Mulliken charge that the interaction between CF3 and the cage and the electron transference from CF3 to the cage increase with the number of the CF3 However, the net spins of the compounds are all zero, indicative of their closedshell electronic structures. Finally, the frontier orbital analysis shows that the electron detaching and attaching both occur at carbon sites of the cage.