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LI Xi-bo1,2,TANG Yong-jian1,WANG Hong-yan2,PING Fei-lin1,2,SHI Hong-li1,YANG Xiang-dong2(1.Research Center of Laser Fusion,China Academy of Engineering Physics,P.O.Box 919-987,Mianyang 621900,China;2.Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China). First Principles Calculation of Electronic Structure Properties for Cu_nAu_m(n+m=4) Crystalloid Clusters[J]. Atomic Energy Science and Technology, 2005, 39(6): 482-482. DOI: 10.7538/yzk.2005.39.06.0482
Citation: LI Xi-bo1,2,TANG Yong-jian1,WANG Hong-yan2,PING Fei-lin1,2,SHI Hong-li1,YANG Xiang-dong2(1.Research Center of Laser Fusion,China Academy of Engineering Physics,P.O.Box 919-987,Mianyang 621900,China;2.Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China). First Principles Calculation of Electronic Structure Properties for Cu_nAu_m(n+m=4) Crystalloid Clusters[J]. Atomic Energy Science and Technology, 2005, 39(6): 482-482. DOI: 10.7538/yzk.2005.39.06.0482
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  • The electronic structure of Cu_(n)Au_(m)(n+m=4) crystalloid clusters were calculated using density functional theory method of the first principles.It is shown that calculated crystal lattice parameters are in accord with the values of experiment.Based on the study on band structure and density of states(DOS),an argument that the d orbit electrons contribute to the energy levels is mainly supported.There is a strong peak near the Fermi level,and the light absorption will evidently increase over here.The distribution of charge density shows that the bands' densities are very big.There are covalence bonds and metal bonds in the studied system,and the metal bonds also come from the communized movements mainly.
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