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Title: Adsorption of a metalorganic complex at a metal surface: A density functional theory study vs. model description

A modification of the electronic and magnetic structure of a metalorganic complex by chemisorption at a metallic surface is addressed. The density functional theory (DFT) is applied to investigate a simplified form of a copper-dioxolene complex in a free state and connected to Au(111) surface with alkanethiol linkers. A systematic study of the dependence of the system electronic structure on the linker length is performed. It is found that the electronic structure of the complex is well preserved during the adsorption process. The magnetic moment of the Cu-dioxolene functional group is shown to be strictly correlated with the amount of the charge residing at the complex. On the basis of the DFT results, a model Hamiltonian of the adsorbed metalorganic system is proposed. The model is an extension of the Sandorfy's model of the alkanes and includes explicitly Coulomb interaction between electrons both within the alkane's backbone and the end group. We show that the latter feature is necessary to understand the evolution of the system's properties with the length of the linkers. The advantage of this approach is that it not only reproduces the main results of our DFT analysis but also provides a simple common basis to analysemore » a wide class of metal complexes bound to metal surfaces with alkanethiol linkers.« less
Authors:
;  [1]
  1. Faculty of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznań (Poland)
Publication Date:
OSTI Identifier:
22412957
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; ALKANES; CHEMISORPTION; COMPLEXES; COPPER; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRONS; HAMILTONIANS; MAGNETIC MOMENTS; PETROLEUM RESIDUES; SURFACES