DFT Study on the Stabilities of the Heterofullerenes Sc3N@C67B, Sc3N@C67N, and Sc3N@C66BN

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• 作者：Jin Qiang Hou ; Hong Seok Kang
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：February 15, 2007
• 年：2007
• 卷：111
• 期：6
• 页码：1111 - 1116
• 全文大小：278K
• 年卷期：v.111,no.6(February 15, 2007)
• ISSN：1520-5215

文摘

On the basis of calculations using density functional theory, we investigated the relative stabilities of allisomers of Sc₃N@C₆₇B and Sc₃N@C₆₇N as well as those of stable isomers of Sc₃N@C₆₆BN. As a result, wepredict that Sc₃N@C₆₈ can be doped substitutionally with a boron atom much better than C₆₀. This effect canbe ascribed to the favorable electrostatic attraction between the encased Sc₃N cluster and the polar C-Bbonds of the fullerene cage, which show the important role played by the encapsulated atoms in stabilizingthe fullerene. A difference in the interaction also determines the regiospecificity of Sc₃N@C₆₇B. On thecontrary, N-doping of the fullerenes forming Sc₃N@C₆₇N is much less favorable than that in C₆₀ or C₇₀. Ajudicious choice of stable isomers of Sc₃N@C₆₆BN among a vast number of possible isomers indicates thatSc₃N@C₆₈ can also be doped with a pair of B and N atoms better than C₆₀ under the simultaneous existenceof B and N sources. Relative stabilities of various isomers of the BN-substituted fullerenes can be understoodin terms of the combined electrostatic effects in the B- and N-substitutions of Sc₃N@C₆₈ complemented bya specific local preference in the N-substitution and the formation of a B-N bond.