title: Aun(n = 1-16) clusters on the ZrO2(111) surface: a DFT+U investigation.
abstract: The growth patterns and electronic structures of Aunclusters (n = 1-16) supported on the monoclinic ZrO2(111) surface were investigated using a DFT+U approach. We found that the supported Aunclusters prefer quasi-planar structures and lay flat on the ZrO2surface. This result agrees well with the experimental results. Both orbital overlap and dispersion interactions contribute to the interaction between the Auncluster and the ZrO2surface. Electrons were transferred from the ZrO2surface to the Auncluster. Small energy gaps between unoccupied states in the Aunclusters and occupied states in the ZrO2surface were found, especially for the supported Aunclusters with odd n, which may indicate that more electrons are excited from the ZrO2surface to the Auncluster even under visible-light irradiation. In other words, the ZrO2support may be involved in the photocatalytic process when Aun/ZrO2is used as a photocatalyst.
authors: The School of Chemical and Material Science, Shanxi Normal University, No. 1, Gongyuan Street, Linfen, 041004, China. jiajf@sxnu.edu.cn.
authors: Ming-Xing
authors: MX
authors: Liang
authors: The School of Chemical and Material Science, Shanxi Normal University, No. 1, Gongyuan Street, Linfen, 041004, China. jiajf@sxnu.edu.cn.
authors: Liang
authors: L
authors: Zhao
authors: The School of Chemical and Material Science, Shanxi Normal University, No. 1, Gongyuan Street, Linfen, 041004, China. jiajf@sxnu.edu.cn and Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, Shanxi Normal University, Linfen, 041004, China.
authors: Jianfeng
authors: J
authors: Jia
authors: The School of Chemical and Material Science, Shanxi Normal University, No. 1, Gongyuan Street, Linfen, 041004, China. jiajf@sxnu.edu.cn and Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, Shanxi Normal University, Linfen, 041004, China.
authors: Hai-Shun
authors: HS
authors: Wu