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通过Al取代B在B12N1 2中掺杂,基于密度泛函理论对B6Al6N12的稳定性进行了系统研究.表明在B6Al6N12中,Al和B倾向于相对分开.在最稳定结构中,B原子和Al原子分别处在笼的两半.我们还分析了B12-n Aln N12(n=0,6,12)的电子结构,B12N12的能隙为6.84eV,掺Al后其能隙明显变窄,Al12N12和B6Al6N12的能隙分别为3.91eV和4.08eV.NBO分析表明,B12N12中B/N原子的电荷分别为±1.17,Al12N12中Al/N原子的电荷分别为±1.85.在B6Al6N12中,B/Al原子上的电荷分别为1.06~1.12和1.86~1.91,N原子上的电荷为-1.18~-1.83.
Through the substitution of Al for B in B12N1 2, the stability of B6Al6N12 was systematically studied based on the density functional theory, indicating that Al and B tend to be relatively separated in B6Al6N12. In the most stable structure, B atoms and Al atoms Respectively in the two halves of the cage.We also analyzed the electronic structure of B12-n Aln N12 (n = 0,6,12), the bandgap of B12N12 was 6.84eV, the bandgap of Al12N12 and The energy gaps of B6Al6N12 are 3.91eV and 4.08eV, respectively.NBA analysis shows that the charges of B / N atoms in B12N12 are respectively ± 1.17 and the charges of Al / N atoms in Al12N12 are respectively ± 1.85. In B6Al6N12, B / Al atoms On the charge of 1.06 ~ 1.12 and 1.86 ~ 1.91, respectively, the charge on the N atom is -1.18 ~ -1.83.