Au n (n = 1-16) clusters on the ZrO 2 (111) surface: a DFT+U investigation

The growth patterns and electronic structures of Au clusters (n = 1-16) supported on the monoclinic ZrO (111) surface were investigated using a DFT+U approach. We found that the supported Au clusters prefer quasi-planar structures and lay flat on the ZrO surface. This result agrees well with the exp...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-11, Vol.18 (44), p.30491-30497
Main Authors: Liang, Ming-Xing, Zhao, Liang, Jia, Jianfeng, Wu, Hai-Shun
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The growth patterns and electronic structures of Au clusters (n = 1-16) supported on the monoclinic ZrO (111) surface were investigated using a DFT+U approach. We found that the supported Au clusters prefer quasi-planar structures and lay flat on the ZrO surface. This result agrees well with the experimental results. Both orbital overlap and dispersion interactions contribute to the interaction between the Au cluster and the ZrO surface. Electrons were transferred from the ZrO surface to the Au cluster. Small energy gaps between unoccupied states in the Au clusters and occupied states in the ZrO surface were found, especially for the supported Au clusters with odd n, which may indicate that more electrons are excited from the ZrO surface to the Au cluster even under visible-light irradiation. In other words, the ZrO support may be involved in the photocatalytic process when Au /ZrO is used as a photocatalyst.
ISSN:1463-9076
1463-9084
DOI:10.1039/C6CP05977E