The generalized gradient approximation based on density functional theory is used to study the structural, electronic and magnetic properties of the endohedral complex of C80 with tetrahedral Td-N4. The most unstable Ih-C80 can most effectively stabilize the N4 molecule, similar to the case of Ih-N4@C60 [Structural Chemistry 16(2005)567]. It is worth noting that the cage becomes nonmagnetic due to the encaging of N4.
The generalized gradient approximation based on density functional theory is used to study the structural, electronic and magnetic properties of the endohedral complex of C80 with tetrahedral Td-N4. The most unstable Ih-C80 can most effectively stabilize the N4 molecule, similar to the case of Ih-N4@C60 [Structural Chemistry 16(2005)567]. It is worth noting that the cage becomes nonmagnetic due to the encaging of N4.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
TANG Chun-Mei;ZHU Wei-Hua;DENG Kai-Ming. Can the Fullerene C80 Encage the Tetrahedral Td-N4? A Density Functional Study[J]. 中国物理快报, 2009, 26(9): 96101-096101.
Can the Fullerene C0 Encage the Tetrahedral Td-N? A Density Functional Study. Can the Fullerene C80 Encage the Tetrahedral Td-N4? A Density Functional Study. Chin. Phys. Lett., 2009, 26(9): 96101-096101.
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