Xi-hui Cheng, Da-jun Ding, Yong-gang Yu, Ming-xing Jin. Geometrical Structures and Electronic Properties of Copper-Doped Aluminum Clusters[J]. Chinese Journal of Chemical Physics , 2012, 25(2): 169-176. doi: 10.1088/1674-0068/25/02/169-176
Citation: Xi-hui Cheng, Da-jun Ding, Yong-gang Yu, Ming-xing Jin. Geometrical Structures and Electronic Properties of Copper-Doped Aluminum Clusters[J]. Chinese Journal of Chemical Physics , 2012, 25(2): 169-176. doi: 10.1088/1674-0068/25/02/169-176

Geometrical Structures and Electronic Properties of Copper-Doped Aluminum Clusters

doi: 10.1088/1674-0068/25/02/169-176
Funds:  The work was supported by the National Natu-ral Science Foundation of China (No.10374036 and No.10374037) and the Chinese Academic of Engineering Physics (No.51480030105JW1301).
  • Received Date: 2011-12-06
  • Using density function theory (DFT), the Cu-doped Aln (n=1?15) clusters have been stud-ied. The electron a±nity, ionization potential, Mulliken population analysis of Cu, mean polarizability, polarizability anisotropy, dipole moments and HOMO-LUMO gaps have also been calculated on the basis of optimized geometries. The results indicate that there is magic numbers in copper-doped aluminum clusters and electronic characteristic depended on the size of clusters. As n=13, the electron affinity and ionization potential of cluster changed more than 0.3 and 0.6 eV respectively, compared with neighborhood clusters.
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Geometrical Structures and Electronic Properties of Copper-Doped Aluminum Clusters

doi: 10.1088/1674-0068/25/02/169-176
Funds:  The work was supported by the National Natu-ral Science Foundation of China (No.10374036 and No.10374037) and the Chinese Academic of Engineering Physics (No.51480030105JW1301).

Abstract: Using density function theory (DFT), the Cu-doped Aln (n=1?15) clusters have been stud-ied. The electron a±nity, ionization potential, Mulliken population analysis of Cu, mean polarizability, polarizability anisotropy, dipole moments and HOMO-LUMO gaps have also been calculated on the basis of optimized geometries. The results indicate that there is magic numbers in copper-doped aluminum clusters and electronic characteristic depended on the size of clusters. As n=13, the electron affinity and ionization potential of cluster changed more than 0.3 and 0.6 eV respectively, compared with neighborhood clusters.

Xi-hui Cheng, Da-jun Ding, Yong-gang Yu, Ming-xing Jin. Geometrical Structures and Electronic Properties of Copper-Doped Aluminum Clusters[J]. Chinese Journal of Chemical Physics , 2012, 25(2): 169-176. doi: 10.1088/1674-0068/25/02/169-176
Citation: Xi-hui Cheng, Da-jun Ding, Yong-gang Yu, Ming-xing Jin. Geometrical Structures and Electronic Properties of Copper-Doped Aluminum Clusters[J]. Chinese Journal of Chemical Physics , 2012, 25(2): 169-176. doi: 10.1088/1674-0068/25/02/169-176

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