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Surface restructuring of Pt films on Au stepped surfaces: effects on catalytic behaviour
(Royal Soc ChemistryCambridgeInglaterra, 2013)
Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface
(American Chemical Society, 2010-02)
The interaction of Cu, Ag, and Au atoms with the regular terrace sites of the CeO2(111) surface has been investigated within the LDA+U and GGA+U density functional theory approaches using different U values and periodic ...
Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111)
(American Chemical Society, 2012-08)
Periodic density functional calculations probe that step edges play a key role as source of defects during self-assembly. It is shown that the self-assembly process strongly reduces the energy required to strip an atom ...
Shedding light on the interfacial structure of low-coverage alkanethiol lattices
(American Chemical Society, 2020-11-24)
A comprehensive description of the self-assembly process of alkanethiols on Au(111) is presented, focused on the initial formation of the lying down phases. Low-coverage monolayers are prepared by the disintegration of ...
Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites
(American Chemical Society, 2009-03)
Periodic density functional calculations within the LDA+U and GGA+U formalisms have been carried for slabs representing the CeO2(111) surface and a stepped model surface. The surface active sites have been determined and ...
Structure and electronic and charge-transfer properties of mercaptobenzoic acid and mercaptobenzoic acid-undecanethiol mixed monolayers on AU(111)
(American Chemical Society, 2014-12)
The surface structure, molecular conductance, and charge-transfer properties of pure mercaptobenzoic acid (MBA) and mixed MBA?undecanethiol (UDT) self-assembled monolayers (SAMs) on Au(111) are studied by scanning tunneling ...