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利用从头计算方法优化了Al6C和Al7C的稳定结构,分析了掺入C原子对铝团簇的稳定性及电子结构的影响.计算表明Al6C存在多个能量相近的异构体.在铝团簇中掺入碳原子后C─Al之间形成很强的键,碳原子处在团簇中间并使团簇的稳定性有很大的增加.电子结构的分析表明铝团簇中掺入碳后C的2p和Al的3s轨道形成很好的重叠,并且Al的3p电子转移到C原子使C的2p轨道完全占据.无论是纯的或掺碳的铝团簇,最高的占据轨道均由Al的3p轨道组成,能级位置变化不大.
The structure of Al6C and Al7C was optimized by ab initio method and the effect of C atoms on the stability and electronic structure of Al clusters was analyzed.The results show that Al6C has many energy isomers in Al clusters After incorporation of carbon atoms, C-Al form a strong bond between the carbon atoms in the middle of the cluster and the stability of the cluster has greatly increased.Analysis of electronic structure showed that aluminum clusters after incorporation of carbon C Of the 2p and 3s orbitals of Al form a good overlap, and the 3p electrons of Al are transferred to the C atoms to completely occupy the 2p orbit of C. Whether the pure or carbon-doped aluminum clusters, the highest occupied orbitals are made of Al 3p orbital composition, energy level position changed little.