A first principles study of thiol-capped Au nanoparticles: Structural, electronic, and magnetic properties as a function of thiol coverage | Zendy

R. Cuadrado | Zendy; J. M. Puerta | Zendy; F. Soria | Zendy; Jorge I. Cerdá | Zendy

Open Access

A first principles study of thiol-capped Au nanoparticles: Structural, electronic, and magnetic properties as a function of thiol coverage

Author(s) -

R. Cuadrado,

J. M. Puerta,

F. Soria,

Jorge I. Cerdá

Publication year - 2013

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4813615

Subject(s) - thiol , chemical physics , metastability , cluster (spacecraft) , nanoparticle , icosahedral symmetry , structural stability , materials science , density functional theory , nanotechnology , molecule , molecular dynamics , electronic structure , computational chemistry , chemistry , crystallography , computer science , organic chemistry , structural engineering , engineering , programming language

We have studied the stability of thiolated Au38 nanoparticles (NPs) via density functional theory based calculations varying the coverage from 0 up to 32 molecules. Three different initial core arrangements were considered for the cluster, spherical, tubular, and bi-icosahedral, while thiol groups were attached to the cluster via the sulfur atom either as single molecules or forming more complex staple motifs. After molecular dynamics runs several metastable configurations are found at each coverage thus allowing to analyze the properties of the NPs in the form of ensemble averages. In particular, we address the structural and electronic properties as a function of the number of thiols. The study emphasizes the strong influence of the core structure on the stability of the NPs, and its interplay with the thiol coverage and adsorption geometries. The magnetic properties of the NPs have also been explored via spin-polarized calculations including spin-orbit coupling. No evidence for the existence of a robust intrinsic ferromagnetism is found in any of the structures. © 2013 AIP Publishing LLC.This research was supported by the Spanish Ministry of Innovation and Science under Project No. MAT2010-18432.Peer Reviewe

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