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- W2369993133 abstract "The geometric structures and electronic properties of the Nb2Sin-(n=1~6)clusters are investigated computationally by density functional method at the(U)B3LYP/LanL2DZ level.The results indicate that the lowest-energy structure of Nb2Sin-(n=1~6)clusters keeps the similar framework as the lowest-energy structure of the corresponding neutral clusters,except n=6.The calculated atomic aver-aged binding energies and fragmentation energies manifest that the thermodynamic stability of Nb2Sin-clusters is stronger than that of the corresponding Nb2Sin(n=1~6)clusters.The HOMO-LUMO gaps manifest that the chemic stable of Nb2Sin-(n=1~6)clusters is stronger than that of the corresponding neutral clusters and the Nb2Sin-(n=1~6)clusters are semiconductor,and the total magnetic moments and the local area magnetic moments indicate that total magnetic moment of every Nb2Sin-(n=1~6)cluster is 1.00μB,and the Nb atoms in the different clusters play different roles." @default.
- W2369993133 created "2016-06-24" @default.
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- W2369993133 date "2009-01-01" @default.
- W2369993133 modified "2023-09-23" @default.
- W2369993133 title "A density functional investigation of Nb_2Si_n (n=1～6) clusters" @default.
- W2369993133 hasPublicationYear "2009" @default.
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