Oxalic acid adsorption states on the clean Cu(110) surface

Abstract

Carboxylic acids are known to assume a variety of configurations on metallic surfaces. In particular oxalic acid on the Cu(110) surface has been proposed to assume a number of upright configurations. Here we explore with DFT calculations the possible structures that oxalic acid can form on copper 110 at different protonation states, with particular attention at the possibility of forming structures composed of vertically standing molecules. In its fully protonated form it is capable of anchoring itself on the surface thanks to one of its hydrogen-free oxygens. We show the monodeprotonated upright molecule with two oxygens anchoring it on the surface to be the lowest energy conformation of a single oxalic molecules on the Cu(110) surface. We further show that it is possible for this configuration to form dense hexagonally arranged patterns in the unlikely scenario in which adatoms are not involved.

Keywords

oxalic acid;oxalate;Cu(110);copper;surface;adsorption;density functional theory;

Data

Language:	English
Year of publishing:	2016
Typology:	1.01 - Original Scientific Article
Organization:	UNG - University of Nova Gorica
UDC:	54
COBISS:	4532219
ISSN:	0039-6028
Views:	3811
Downloads:	0
Average score:	0 (0 votes)
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Other data

URN:	URN:SI:UNG
Type (COBISS):	Not categorized
Pages:	str. 41-44
Issue:	ǂVol. ǂ653
Chronology:	2016
DOI:	10.1016/j.susc.2016.05.007
ID:	9176045