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c(4 x 2) Structures of Alkanethiol Monolayers on Au (111) Compatible with the Constraint of Dense Packing.

Oleksandr Voznyy, Jan J Dubowski

Department of Electrical and Computer Engineering, Centre of Excellence for Information Engineering (CEGI), Universite de Sherbrooke, Sherbrooke, Quebec J1K 2R1, Canada.

Journal Article: Langmuir (impact factor: 3.9). 06/2009; DOI: 10.1021/la8043347

Abstract

Using alkanethiol dense packing as a starting point, we have found six prototypical packing structures commensurate with the (3 x 2 radical3) supercell of the Au (111) surface. Five of the six structures are not compatible with the flat surface conditions but can be fitted to a reconstructed surface. Combined with density functional theory calculations and simulations of grazing incidence X-ray diffraction maps and of scanning tunneling microscopy images, this allowed us to refine and assess the recently proposed models of the c(4 x 2) self-assembled monolayers involving thiolate-adatom and thiolate-adatom-thiolate species and to propose a new model with four gold adatoms per unit cell.

Source: PubMed

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Keywords

density functional theory calculations
 
flat surface conditions
 
gold adatoms
 
grazing incidence X-ray diffraction maps
 
new model
 
reconstructed surface
 
six structures
 
structures commensurate
 
thiolate-adatom-thiolate species
 
unit cell