Guo Ling, Wu Haishun, Jia Wenhong, Jin Zhihao. Investigation of Structures and Stabilities of AlmPn and AlmP(m+n=2~6)Clusters by DFT[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 24-32. doi: 10.1088/1674-0068/18/1/24-32
Citation: Guo Ling, Wu Haishun, Jia Wenhong, Jin Zhihao. Investigation of Structures and Stabilities of AlmPn and AlmP(m+n=2~6)Clusters by DFT[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 24-32. doi: 10.1088/1674-0068/18/1/24-32

Investigation of Structures and Stabilities of AlmPn and AlmP(m+n=2~6)Clusters by DFT

doi: 10.1088/1674-0068/18/1/24-32
  • Received Date: 2003-09-08
  • The geometries,electronic states and energies of Alm Pn ( m + n = 2 ~ 6)neutral and anionic clusters have been investigated using the density functional theory(DFT)method of Becke’s three-parameter hybrid exchange functional with the nonlocal correlation of B3LYP. Structural optimization and frequency analyses are performed with the basis of 6-311G( d). The calculations predict the existence of a number of previously unknown isomers(i. e. ,Al3P_ and AlmPn ( m + n.5)). The calculations have also predicted that small AlP and(AlP)2 clusters adopt two-and three-dimensional structures characteristic of Si2 and Si4 clusters,while the structures of the larger AlP clusters are different completely from those of Sin clusters with the same electrons. The results show that the structures with the singlet have higher symmetries,while those with the doublet have lower symmetries. The vertical detachment energy of AlmPn ( m + n = 2 ~ 6)are also discused and the adiabatic electron affinities of AlmPn(m + n = 2 ~ 6)and also discussed at the same level. The results agree satisfactorily with the anion photoelectron spectroscopy of aluminum phosphide clusters reported recently by Gomez et al.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(1458) PDF downloads(1308) Cited by()

Proportional views
Related

Investigation of Structures and Stabilities of AlmPn and AlmP(m+n=2~6)Clusters by DFT

doi: 10.1088/1674-0068/18/1/24-32

Abstract: The geometries,electronic states and energies of Alm Pn ( m + n = 2 ~ 6)neutral and anionic clusters have been investigated using the density functional theory(DFT)method of Becke’s three-parameter hybrid exchange functional with the nonlocal correlation of B3LYP. Structural optimization and frequency analyses are performed with the basis of 6-311G( d). The calculations predict the existence of a number of previously unknown isomers(i. e. ,Al3P_ and AlmPn ( m + n.5)). The calculations have also predicted that small AlP and(AlP)2 clusters adopt two-and three-dimensional structures characteristic of Si2 and Si4 clusters,while the structures of the larger AlP clusters are different completely from those of Sin clusters with the same electrons. The results show that the structures with the singlet have higher symmetries,while those with the doublet have lower symmetries. The vertical detachment energy of AlmPn ( m + n = 2 ~ 6)are also discused and the adiabatic electron affinities of AlmPn(m + n = 2 ~ 6)and also discussed at the same level. The results agree satisfactorily with the anion photoelectron spectroscopy of aluminum phosphide clusters reported recently by Gomez et al.

Guo Ling, Wu Haishun, Jia Wenhong, Jin Zhihao. Investigation of Structures and Stabilities of AlmPn and AlmP(m+n=2~6)Clusters by DFT[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 24-32. doi: 10.1088/1674-0068/18/1/24-32
Citation: Guo Ling, Wu Haishun, Jia Wenhong, Jin Zhihao. Investigation of Structures and Stabilities of AlmPn and AlmP(m+n=2~6)Clusters by DFT[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 24-32. doi: 10.1088/1674-0068/18/1/24-32

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return