First-principles study of interaction of cluster Au32 with CO, H2, and O2

Yao Wang; X G Gong

doi:10.1063/1.2352749

First-principles study of interaction of cluster Au32 with CO, H2, and O2

J Chem Phys. 2006 Sep 28;125(12):124703. doi: 10.1063/1.2352749.

Authors

Yao Wang¹, X G Gong

Affiliation

¹ Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China.

PMID: 17014196
DOI: 10.1063/1.2352749

Abstract

First-principles calculations are performed to study the interaction of cluster Au(32) with small molecules, such as CO, H(2), and O(2). The cagelike Au(32)(I(h)) shows a higher chemical inertness than the amorphous Au(32)(C(1)) with respect to the interaction with small molecules CO, H(2), and O(2). H(2) can only be physically adsorbed on Au(32)(I(h)), while it can be dissociatively chemisorbed on Au(32)(C(1)). Although CO can be chemically adsorbed on Au(32)(I(h)) and Au(32)(C(1)) with one electron transferred from Au(32) to the antibonding pi* orbit of CO, it is bound more strongly on Au(32)(C(1)) than on Au(32)(I(h)). Spin polarized and spin nonpolarized calculations result almost identical ground state structures of Au(32)(I(h))-O(2) and Au(32)(C(1))-O(2), in which O(2) is dissociatively chemisorbed.