Open AccessDensity functional study on the geometric and electronic properties of MC20F20 （M=Li, Na, Be, Mg）
Author(s) -
Cao Qing-Song,
Kuan Deng,
Xuan Chen,
Chunmei Tang,
Decai Huang
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.58.1863
Subject(s) - magnetic moment , density functional theory , bond length , materials science , endohedral fullerene , condensed matter physics , electronic structure , doping , fullerene , atomic physics , physics , molecule , quantum mechanics
The generalized gradient approximation GGA based on density functional theoryDFTis used to analyze the geometric and electronic properties of the endohedral fullerene MC20F20 M=Li, Na, Be, and Mg. The analysis of geometric structure indicates that the C—C bond length increases with the atomic number M, while the C—F bond length hardly changes. The doping energy of all kinds of MC20F20 is negative, indicating that the encapsulation would proceed under certain conditions. The electronic structure demonstrates that MC20F20 M=Li and Na and MC20F20 M=Be and Mg have different energy gaps and magnetic moments. The energy gaps of MC20F20 M=Li and Na are very small, while the energy gaps of MC20F20 M=Be and Mg are larger than that of C60 On the other hand, the MC20F20 M=Li and Na have 1μB magnetic moment, whereas the magnetic moments of MC20F20 M=Be and Mg are zero.