• DocumentCode
    3215272
  • Title

    A theoretical characterization of the interaction of cis- and trans-decalin with Pt4 clusters

  • Author

    Shengping Yu ; Qun Zeng ; Mingli Yang

  • Author_Institution
    Dept. of Chem., Sichuan Univ., Chengdu, China
  • fYear
    2010
  • fDate
    14-16 Oct. 2010
  • Firstpage
    611
  • Lastpage
    612
  • Abstract
    Various starting structures of decalin-Pt4 systems were constructed by putting the cis or trans-decalin molecule towards different sites of Pt4 surfaces, followed by an extensive structure screening with PBE/def-TZVP, where effective core potential with relativistic correction basis set was employed for Pt. The computational strategy was validated by comparing the computed and measured geometric and electronic properties of Pt1, Pt2 and decalin systems.
  • Keywords
    atomic clusters; isomerism; metal clusters; molecular electronic states; platinum; relativistic corrections; Pt4; cis-decalin molecule; decalin-Pt4 systems; effective core potential; electronic properties; geometric properties; relativistic correction basis set; structure screening; trans-decalin molecule;
  • fLanguage
    English
  • Publisher
    ieee
  • Conference_Titel
    Vacuum Electron Sources Conference and Nanocarbon (IVESC), 2010 8th International
  • Conference_Location
    Nanjing
  • Print_ISBN
    978-1-4244-6645-0
  • Type

    conf

  • DOI
    10.1109/IVESC.2010.5644155
  • Filename
    5644155
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=3215272