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本文以金刚石的原子簇模型化合物MC_4H_(12)为例,使用CNDO、INDO、MNDO(对M=C)和ab initio(对M=C,B,N)方法,对原子簇模型晶体带隙和电子结构进行了计算。将原子簇模型的晶体带隙定义为原子簇体系的激发能,其结果普遍地比基态的前线轨道处理法要好得多。另外,还对C_5H_(12)分子的光电子能谱以及N杂质引起的晶格畸变和顺磁共振实验结果作了合理解释。
In this paper, taking the diamond cluster model compound MC_4H_ (12) as an example, the bandgap of the crystal cluster model and the band gap of the cluster model were calculated using CNDO, INDO, MNDO (for M = C) and ab initio (for M = C, B, N) The electronic structure is calculated. The crystal bandgap of an atomic cluster model is defined as the excitation energy of an atomic cluster system, and the result is generally much better than the ground state frontier orbital method. In addition, the photoelectron spectrum of C_5H_ (12) molecule and the experimental results of lattice distortion and paramagnetic resonance caused by N impurity are also explained rationally.