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Theoretical Study of Alkanedithiolated Gold Clusters

Published online by Cambridge University Press:  31 January 2012

J. M. Cabrera-Trujillo  and
R. Jiménez-Cataño
J. M. Cabrera-Trujillo*
Affiliation:
Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, 78000 San Luis Potosí, S.L.P. Mexico.
R. Jiménez-Cataño*
Affiliation:
Facultad de Ciencias Químicas, Universidad Autónoma de San Luis Potosí, 78000 San Luis Potosí, S.L.P. Mexico.
*
*E-mail: [email protected]; [email protected]
*E-mail: [email protected]; [email protected]
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Abstract

A reactive molecular dynamics simulation study on the structure, energetics, and chemistry of alkanethiolated gold cluster is presented. Through very recent reactive molecular dynamics force-fields developed by Järvi et al. [1], chemical reactions of alkanedithiolates and star-like shape gold nanoparticles are studied throughout octanedithiolates and stellated cuboctahedral gold clusters models [2] at room temperature. Structure, energetics, reactants, and some products of the reactions are preliminarily analyzed up to 25 ps. In general, preliminary results of this work are in agreement with those reported in the review by Love et al. [3].

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1371: Symposium S1 – Nanostructured Materials and Nanotechnology , 2012 , imrc11-1371-s1-p005
Copyright
Copyright © Materials Research Society 2012

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References

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