• Acta Optica Sinica
  • Vol. 35, Issue 12, 1202001 (2015)
Baiyin Buhe1、*, Sun Weiguo2, Cui Jiawu2, Zhang Shuai2, and Li Genquan2
Author Affiliations
  • 1[in Chinese]
  • 2[in Chinese]
  • show less
    DOI: 10.3788/aos201535.1202001 Cite this Article Set citation alerts
    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 Copy Citation Text show less

    Abstract

    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.
    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
    Download Citation