Document Detail


Theoretical study of sulfur L-edge XANES of thiol protected gold nanoparticles.
MedLine Citation:
PMID:  21031214     Owner:  NLM     Status:  In-Process    
Abstract/OtherAbstract:
The Scalar Relativistic-Zero Order Regular Approximation-Time Dependent Density Functional Theory has been employed to study the sulfur L-edge XANES spectrum of the [Au(25)(SCH(3))(18)](+) model cluster, with the aim to reproduce and rationalize previous experimental data. The salient experimental features are properly described by the present calculation. The model cluster contains two different types of bidentate "staple" ligand thiol fragments, and it has been possible to assign the spectral features according to the different location of the initial core orbital on one of the two different fragments. This finding suggests that in the real nanoparticle two different non-equivalent type of sulfur bidentate ligands are present, arranged with the typical staple geometry.
Authors:
A Nardelli; G Fronzoni; M Stener
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Publication Detail:
Type:  Journal Article     Date:  2010-10-29
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  13     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2011 Jan 
Date Detail:
Created Date:  2010-12-17     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  England    
Other Details:
Languages:  eng     Pagination:  480-7     Citation Subset:  -    
Affiliation:
Dipartimento di Scienze Chimiche, Università di Trieste, Via L. Giorgieri 1, I-34127, Trieste, Italy.
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