Title:
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Shape Control in Gold Nanoparticles by N-Containing Ligands: Insights from Density Functional Theory and Wulff Constructions
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Author:
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Domingo, M.; Shahrokhi, M.; Remediakis, I. N.; López, N.
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Abstract:
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The controlled growth promoted by the use of ligands can affect the structural properties of nanoparticles, preferential growth
and most likely exposed facets in their final shape. The chemistry is deeply dominated by the close relationship between both
the interaction of the ligands and the metal structure. In the present work, we have illustrated the change in the nanoparticle
shape as a function of a series of nitrogen bases. Particularly, we have employed Density Functional Theory to obtain the
interaction energies of a series of nitrogen containing bases to gold surfaces with different orientations. The adsorption
strength is found to correlate with the HOMO position of the ligand thus providing a fast screening tool for this property.
Moreover, for small N-bases with high N content we have found that the shape can be tuned as a function of the coverage
and the final structure at high coverages severely departs from that of bare gold nanoparticles. We have found variations in
the different extension of the facets that can be further employed in obtaining structure sensitivity and the right chemical
and catalytic performance. |
Publication date:
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2018-01-04 |
Subject(s):
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54 |
Rights:
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L'accés als continguts d'aquest document queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons:http://creativecommons.org/licenses/by-nc-nd/4.0/ |
Pages:
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412 p. |
Document type:
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Article Article - Accepted version |
DOI:
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10.1007/s11244-017-0880-3
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