The structural stability and metallicity of (MgC) n (n=1-10) clusters
The structural stability and metallicity of same proportion binary clusters ( MgC ) n ( n=1-10 ) have been investigated systematically by using the first-principles method based on density functional theory. The re-sults show that the structural shape of binary clusters is plane when the total atom number equals to 2 , 4 , 6 , 8 or 12, the others show three dimensional structures, and the Mg3 C3 is considered as magic structure. Furthermore, the carbon and magnesium atoms are not evenly distributed in space in the process of forming clusters, but in-cline to form pure carbon and magnesium clusters firstly, and then the binary clusters combine two kinds of clus-ters. At the same time, the lowest energy configuration transforms form 2D to 3D at N=10, and the values of HOMO-LUMO energy gaps decrease gradually, except N =8, it suggests that the same ratio binary clusters present mutual transformation between semiconductor and metallicity.
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