Journal
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Volume 81, Issue 5, Pages -Publisher
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.81.054601
Keywords
gold; hydroxylated MgO(001) surfaces; adsorption; electronic structures; ab-initio calculations
Categories
Funding
- National Research Foundation of Korea [NRF-2011-0006664]
- Converging Research Center Program [2011K000620]
- NRF/MEST [2011-0018395]
- Korea Research Foundation
- Korea Ministry of Education, Science, and Technology (MEST) [R31-2008-000-10083-0]
- MEST through Korea Institute of Science and Technology (KIST) [2E22121]
- Korea Institute of Science and Technology Information [KSC-2011-C2-24]
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By employing ab-initio electronic structure calculations based on the density functional theory, we investigated the adsorption, diffusion, bonding, and electronic properties associated with the enhanced bonding of Au on hydroxylated MgO(001) surfaces. The calculations in this study show that the binding of Au on hydroxylated MgO(001) is substantially enhanced by an ionic-like interaction as compared to the case of Au on regular MgO(001). Indeed, the adsorption of Au on hydroxylated MgO surfaces is stronger than that of Au and OH on MgO(001). AuOH complexes are formed on MgO(001) surfaces via the fast surface diffusion of OH and Au. It is found that the AuOH structure is very stable against not only dissociation (i.e., it is very difficult for it to decompose back into OH and Au) but also surface diffusion (i.e., it has low surface mobility). More detailed electronic structure analysis of the charge distribution of AuOH on MgO(001) reveals that the enhanced ionic-like bonding is achieved via the polarization variation in Au induced by both ionic OH and MgO surface atoms.
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