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Studies in the Area of Solid State Physics Reported from University of Texas (Systematic study of the adsorption of thiol molecules on a Au-55...

July 22, 2014



Studies in the Area of Solid State Physics Reported from University of Texas (Systematic study of the adsorption of thiol molecules on a Au-55 nanoparticle)

By a News Reporter-Staff News Editor at Physics Week -- Researchers detail new data in Solid State Physics. According to news reporting from San Antonio, Texas, by VerticalNews journalists, research stated, "In this work, we studied computationally the adsorption of methyl-thiol molecules (SCH3) on a Au-55 nanoparticle (NP) using spin-polarized density functional theory (DFT) calculations within the generalized gradient approximation (GGA) as implemented in the SIESTA code [1]. Different conformations of SCH3-Au-55 system and SCH3 rotations were considered for the adsorption sites."

The news correspondents obtained a quote from the research from the University of Texas, "We examined which adsorption sites of these clusters are preferentially occupied by the SCH3 molecule. According to our calculations, the bridge site is the overall favoured site for the molecule to be adsorbed independently of their initial configuration. The analysis of the structural properties of the NPs and molecules upon the adsorption process shows that NPs experience only a subtle atomic rearrangement due to the strong binding affinity betwen the sulphur terminal in the SCH3 and Au surface."

According to the news reporters, the research concluded: "The initial orientation of the SCH3 after the adsorption significantly changes affecting the adsorptiong energy."

For more information on this research see: Systematic study of the adsorption of thiol molecules on a Au-55 nanoparticle. Physica Status Solidi B-Basic Solid State Physics, 2014;251(6):1239-1247. Physica Status Solidi B-Basic Solid State Physics can be contacted at: Wiley-V C H Verlag Gmbh, Boschstrasse 12, D-69469 Weinheim, Germany.

Our news journalists report that additional information may be obtained by contacting H. Barron, Univ Texas San Antonio, Dept. of Phys & Astron, San Antonio, TX 78249, United States. Additional authors for this research include L. Fernandez-Seivane and X. Lopez-Lozano.

Keywords for this news article include: Texas, San Antonio, United States, Solid State Physics, North and Central America

Our reports deliver fact-based news of research and discoveries from around the world. Copyright 2014, NewsRx LLC


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Source: Physics Week


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