用从头计算方法研究了B12CxN12x(x=2,4)笼的几何和电子结构.从B12N12中用C原子替换N原子得到B12CxN12-x,这样取代的结构中只含B-C和B-N键.在稳定结构中,C原子在四元环上,形成了B2C2和B2N2环.B12C2N10的HOMO主要由C和N的2p轨道组成,LUMO位于-3.6 eV处,主要由C的2p轨道组成.B12C4N8的HOMO也主要由C和N的2p轨道组成,LUMO位于-4.1 eV处,主要由C的2p轨道组成.在B12N12,B12C2N10和B12C4N8中B原子上的电荷约为1.17 e,C原子上的电荷为-0.75 e.B12N12,B12C2N10和B12C4N8的能带隙分别为6.84 eV,3.50 eV和2.82 eV.%The geometry and electronic structure of B12CxN12 x (x=2,4) cages are studied by ab initio calculations.The structure is generated by replacing N with C in the B12 N12 cage to ensure only B-C and B-N bonds are formed.C atoms in the tetragonal rings of the stable structure is formed B2C2 and BaN2 squares.The HOMO of B12C2N10 is mainly formed by 2p of C and N,and LUMO is located at-3.6 eV,mainly formed by C 2p orbitals.The HOMO of B12C4Ns is also formed by 2p of C and N,LUMO is located at-4.1 eV,mainly formed by 2p of C.The natural charge on N and C is about 1.17 e and -0.75 e in B12N12,B12C2N10 and B12C4N8.The energy gap of B12N12,B12C2N10 and B12C4N8 is 6.84 eV,3.50 eV and 2.82 eV respectively.
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