Structure and Stability of Endohedral X@C60F, X@C60F2 (X = N, H), and (H@C60)2
Structure and Stability of Endohedral X@C60F, X@C60F2 (X = N, H), and (H@C60)2
复制标题
内嵌分子 X@C60F、X@C60F2 (X = N, H) 和 (H@C60)2 的结构和稳定性
DOI：
10.1021/jp909808g
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发表时间：
2010-04
影响因子：
3.7
通讯作者：
中科院分区：
文献类型：
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作者：
The structure and stability of endohedral X@C60Fn (X = N, H; n = 1, 2) and (H@C60)2 are computed at the B3LYP level of density functional theory. The most stable N@C60F has one endo N−C bond, while N@C60F2 favors nitrogen atom at the cage center. Both H@C
