%0 Journal Article %J Chemistry of Materials %D 2015 %T Self-Assembled p-Carborane Analog of p-Mercaptobenzoic Acid on Au{111} %A John C Thomas %A Ishtvan Boldog %A Harsharn S Auluck %A Pablo J Bereciartua %A Michal Dusek %A Jan Machacek %A Zdenek Bastl %A Paul S Weiss %A Tomas Base %K boron compounds %K carborane %K crystallography %K scanning tunneling microscopy %K self-assembly %X

Thep-carborane cluster analog of p-mercaptobenzoic acid, 1

%B Chemistry of Materials %8 06/2015 %G eng %U http://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.5b02263 %9 Article %R 10.1021/acs.chemmater.5b02263 %0 Conference Proceedings %B 18th Interdisciplinary Surface Science Conference (ISSC-18) %D 2011 %T Self-assembled monolayers of polyhedral dicarbadodecaborane dithiols: a computational assesment of high coverage patterns %A Jan Machacek %X

During the last decade, carborane thiols were introduced as building blocks for self-assembled monolayers on metal surfaces.[1, 2, 3] This work follows up the first calculations of dicarbadodecaborane dithiolate moieties on gold under sparse coverage.[4] Their results were used to place the polyhedral dithiolate moieties on a (111) gold surface as densely as possible, that is one moiety over six surface gold atoms, and compare computationally their various possible arrangements by DFT calculations of periodical systems using the Abinit program.[5] The
intermolecular interactions force the moieties to deviate from the bonding geometry found under sparse coverage, the two sulfur atoms are now positioned at almost equal height over the surface. The calculated stability of the monolayer formed by 9,12-dithiolate is again significantly higher than that of the layer build from 1,2-dithiolate moieties.

[1] T. Base, Z. Bastl, Z. Plzak, T. Grygar, J. Plesek, M. Carr, V. Malina, J. Subrt, J. Bohacek, E. Vecernikova, O. Kriz, Langmuir 21 (2005) 7776-7785.
[2] T. Base, Z. Bastl, V. Havr %B 18th Interdisciplinary Surface Science Conference (ISSC-18) %I Institute of Physics, Organised by the IOP Thin Films and Surfaces Group %C Warwick University, UK %G eng %U http://www.iop.org/conferences