Issue 18, 2016

A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111)

Abstract

Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations. The effect of different molecular dipole moment orientations on the low energy adlayer geometries, the binding characteristics and the electronic properties of the self-assembled monolayers of these isomers has been studied. Specifically, the binding energy and work function changes associated with different molecules show a correlation with their dipole moments. The adsorption is favored for the isomers with dipole moments parallel to the surface. Of the two possible unit cell structures, (5 × 5) was found to be more stable than Image ID:c6cp01485b-t1.gif.

Graphical abstract: A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111)

Article information

Article type
Paper
Submitted
03 Mar 2016
Accepted
11 Apr 2016
First published
12 Apr 2016

Phys. Chem. Chem. Phys., 2016,18, 12920-12927

A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111)

E. Mete, A. Yılmaz and M. F. Danışman, Phys. Chem. Chem. Phys., 2016, 18, 12920 DOI: 10.1039/C6CP01485B

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