Exohedral silicon fullerenes: Si_NPt_N/2 (20≤N≤60)

Authors

Yong Pei, University of Nebraska-LincolnFollow
Yi Gao, University of Nebraska-LincolnFollow
Xiao Cheng Zeng, University of Nebraska-LincolnFollow

Date of this Version

7-25-2007

Comments

Published in THE JOURNAL OF CHEMICAL PHYSICS 127, 044704 2007. © 2007 American Institute of Physics. Used by permission.

Abstract

Using density functional theory method we show that hollow silicon fullerene cages, Si_N(20≤N≤60), can be fully stabilized by exohedrally coated platinum atoms (Pt_N/2), denoted as Si_NPt_N/2. The exohedral coating Pt_N/2 passivates the dangling bonds of the silicon cages, thereby making the silicon cages Si_N to retain the symmetry and structure of homologous carbon fullerenes C_N. In particular, the I_h symmetrical, 60-atom silicon buckminsterfullerene cage (Si60) can be fully stabilized by exohedrally coated 30 Pt atoms. Properties of Si_NPt_N/2, such as the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap and relative stability of cage isomers, are calculated and compared with their carbon counterparts. It is found that the HOMO-LUMO gaps of Si_NPt_N/2 are close to their carbon fullerene counterparts (C_N). The trend in relative stability for exohedral fullerene isomers SiNPt_N/2 is similar to that for the homologous carbon fullerenes (C_N). The exohedral Pt coating offers a possible molecular design towards stabilizing the silicon fullerene cages.