Acta Optica Sinica, Volume. 35, Issue 12, 1202001(2015)
Density-functional Theory Study of the Structural and Spectrum
The geometrical structure and electronic properties of the AlnCl(n=2~14) clusters have been investigated by using the density functional theory (DFT) at B3LYP 6-311G+(d) level, based on the crystal structure analysis by particle swarm optimization(CALYPSO). The binding energies, energy-gaps, second-order energy difference, fragmentation energy of the clusters and the properties of infrared and Raman spectrum are also discussed. The calculated results indicate that: the most stable structures of AlnCl(n=2~14) clusters develop from planar to threedimensional structure; the Aln-1Cl structure capped with one Cl atom is the dominant growth behavior for different sized AlnCl(n=2~14) clusters; Al7Cl is the magic cluster. The AlnCl(n=2~14) clusters exhibit stronger infrared intensity at the higher frequency band. On the contrary, AlnCl(n=2~14) clusters have more Raman vibrational peaks and it exhibits stronger Raman activity at the lower frequency band.
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Baiyin Buhe, Sun Weiguo, Cui Jiawu, Zhang Shuai, Li Genquan. Density-functional Theory Study of the Structural and Spectrum[J]. Acta Optica Sinica, 2015, 35(12): 1202001
Category: Atomic and Molecular Physics
Received: Jul. 9, 2015
Accepted: --
Published Online: Dec. 10, 2015
The Author Email: Buhe Baiyin (BYBH@163.com)