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Near sulfur L-edge ...
Near sulfur L-edge X-ray absorption spectra of methanethiol in isolation and adsorbed on a Au(111) surface : A theoretical study using the four-component static exchange approximation
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- Villaume, Sebastien (author)
- Linköpings universitet,Uppsala universitet,Institutionen för biokemi och organisk kemi,Tekniska högskolan,Beräkningsfysik
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- Ekström, U. (author)
- Vrije University Amsterdam
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- Ottosson, Henrik (author)
- Uppsala universitet,Institutionen för biokemi och organisk kemi,Uppsala University
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- Norman, Patrick (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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(creator_code:org_t)
- Royal Society of Chemistry, 2010
- 2010
- English.
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In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084. ; 12:21, s. 5596-5601
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https://doi.org/10.1...
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Abstract
Subject headings
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- The relativistic four-component static exchange approach for calculation of near-edge X-ray absorption spectra has been reviewed. Application of the method is made to the Au(111) interface and the adsorption of methanethiol by a study of the near sulfur L-edge spectrum. The binding energies of the sulfur 2p 1/2 and 2p3/2 sublevels in methanethiol are determined to be split by 1.2 eV due to spin-orbit coupling, and the binding energy of the 2p3/2 shell is lowered from 169.2 eV for the isolated system to 167.4 and 166.7-166.8 eV for methanethiol in mono- and di-coordinated adsorption sites, respectively (with reference to vacuum). In the near L-edge X-ray absorption fine structure spectrum only the σ*(S-C) peak at 166 eV remains intact by surface adsorption, whereas transitions of predominantly Rydberg character are largely quenched in the surface spectra. The σ*(S-H) peak of methanethiol is replaced by low-lying, isolated, σ*(S-Au) peak(s), where the number of peaks in the latter category and their splittings are characteristic of the local bonding situation of the sulfur.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Self-Assembled Monolayers
- Density-Functional Theory
- Correlated Molecular Calculations
- Total-Energy Calculations
- Gaussian-Basis Sets
- Wave Basis-Set
- Adsorption Site
- Gold Surfaces
- K-Edge
- Thiol
- Physics
- Chemistry
- TECHNOLOGY
Publication and Content Type
- ref (subject category)
- art (subject category)
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