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
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;
Conference_Titel :
Vacuum Electron Sources Conference and Nanocarbon (IVESC), 2010 8th International
Conference_Location :
Nanjing
Print_ISBN :
978-1-4244-6645-0
DOI :
10.1109/IVESC.2010.5644155
