Acta Optica Sinica, Volume. 35, Issue 12, 1202001(2015)

Density-functional Theory Study of the Structural and Spectrum

Baiyin Buhe1、*, Sun Weiguo2, Cui Jiawu2, Zhang Shuai2, and Li Genquan2
Author Affiliations
  • 1[in Chinese]
  • 2[in Chinese]
  • show less

    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.

    Tools

    Get Citation

    Copy Citation Text

    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

    EndNote(RIS)BibTexPlain Text
    Save article for my favorites
    Paper Information

    Category: Atomic and Molecular Physics

    Received: Jul. 9, 2015

    Accepted: --

    Published Online: Dec. 10, 2015

    The Author Email: Buhe Baiyin (BYBH@163.com)

    DOI:10.3788/aos201535.1202001

    Topics