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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >DFT study on the stabilities of the heterofullerenes Sc3N@C67B, Sc3N@C67N, and Sc3N@C66BN
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DFT study on the stabilities of the heterofullerenes Sc3N@C67B, Sc3N@C67N, and Sc3N@C66BN

机译：DFT研究杂富勒烯Sc3N @ C67B，Sc3N @ C67N和Sc3N @ C66BN的稳定性

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摘要

On the basis of calculations using density functional theory, we investigated the relative stabilities of all isomers of Sc3N@C67B and Sc3N@C67N as well as those of stable isomers of Sc3N@C66BN. As a result, we predict that Sc3N@C-68 can be doped substitutionally with a boron atom much better than C-60. This effect can be ascribed to the favorable electrostatic attraction between the encased Sc3N cluster and the polar C-B bonds of the fullerene cage, which show the important role played by the encapsulated atoms in stabilizing the fullerene. A difference in the interaction also determines the regiospecificity of Sc3N@C67B. On the contrary, N-doping of the fullerenes forming Sc3N@C67N is much less favorable than that in C-60 or C-70. A judicious choice of stable isomers of Sc3N@C66BN among a vast number of possible isomers indicates that Sc3N@C-68 can also be doped with a pair of B and N atoms better than C-60 under the simultaneous existence of B and N sources. Relative stabilities of various isomers of the BN-substituted fullerenes can be understood in terms of the combined electrostatic effects in the B- and N-substitutions of Sc3N@C-68 complemented by a specific local preference in the N-substitution and the formation of a B-N bond.
机译：在使用密度泛函理论进行计算的基础上，我们研究了Sc3N @ C67B和Sc3N @ C67N所有异构体的相对稳定性以及Sc3N @ C66BN稳定异构体的相对稳定性。结果，我们预测Sc3N @ C-68可以取代硼原子比C-60更好地掺杂。这种作用可以归因于被包埋的Sc3N簇与富勒烯笼的极性C-B键之间的良好静电吸引，这表明被包封的原子在稳定富勒烯中起着重要作用。相互作用的差异还决定了Sc3N @ C67B的区域特异性。相反，形成Sc3N @ C67N的富勒烯的N掺杂比C-60或C-70中的富勒烯低得多。在大量可能的异构体中明智地选择Sc3N @ C66BN的稳定异构体表明，在同时存在B和N源的情况下，Sc3N @ C-68也可以比C-60掺杂更好的一对B和N原子。 。 BN取代的富勒烯的各种异构体的相对稳定性可以通过Sc3N @ C-68的B和N取代的组合静电效应和N取代的特定局部偏爱以及N的形成来理解国债。

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