A first principles density functional investigation of ligand-protected eight atom gold nanoclusters

A first principles density functional investigation of ligand-protected eight atom gold nanoclusters

Based on first principles density functional calculations we have studied the effect of ligand attachment on eight atom gold clusters of two-dimensional (2D) and three-dimensional (3D) geometries. Recent experimental synthesis of this magic numbered cluster using glutathione [Muhammed et al., Nano R...

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Main Authors: Jaita Paul, Swarnakamal Mukherjee, Tanusri Saha-Dasgupta
Format: Article
Language:English
Published: AIP Publishing LLC 2011-09-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.3638066
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spelling doaj-b351eed235984b5e9f4976abf4cc3f962020-11-25T01:03:47ZengAIP Publishing LLCAIP Advances2158-32262011-09-0113032150032150-1110.1063/1.3638066050103ADVA first principles density functional investigation of ligand-protected eight atom gold nanoclustersJaita Paul0Swarnakamal Mukherjee1Tanusri Saha-Dasgupta2S. N. Bose National Centre For Basic Sciences, JD-Block, Sector-III, Saltlake City, Kolkata-700098, IndiaS. N. Bose National Centre For Basic Sciences, JD-Block, Sector-III, Saltlake City, Kolkata-700098, IndiaS. N. Bose National Centre For Basic Sciences, JD-Block, Sector-III, Saltlake City, Kolkata-700098, IndiaBased on first principles density functional calculations we have studied the effect of ligand attachment on eight atom gold clusters of two-dimensional (2D) and three-dimensional (3D) geometries. Recent experimental synthesis of this magic numbered cluster using glutathione [Muhammed et al., Nano Res. 1, 333 (2008)] has instigated this investigation. We have chosen ethyl mercaptan (CH3-CH2SH) as the ligand which is the simplified form of glutathione (HO2CCH2NHCOCH(NH2)-CH2CH2CONHCH(CO2H)-CH2SH). We have analyzed the energetics, sd-hybridization, density of states and charge density distributions of the bare and ligand-capped clusters. Our findings indicate that attachment of ethyl mercaptan ligands on eight atom gold clusters enhances the stability of planar 2D geometries over 3D like structure.http://dx.doi.org/10.1063/1.3638066
collection DOAJ
language English
format Article
sources DOAJ
author Jaita Paul
Swarnakamal Mukherjee
Tanusri Saha-Dasgupta
spellingShingle Jaita Paul
Swarnakamal Mukherjee
Tanusri Saha-Dasgupta
A first principles density functional investigation of ligand-protected eight atom gold nanoclusters
AIP Advances
author_facet Jaita Paul
Swarnakamal Mukherjee
Tanusri Saha-Dasgupta
author_sort Jaita Paul
title A first principles density functional investigation of ligand-protected eight atom gold nanoclusters
title_short A first principles density functional investigation of ligand-protected eight atom gold nanoclusters
title_full A first principles density functional investigation of ligand-protected eight atom gold nanoclusters
title_fullStr A first principles density functional investigation of ligand-protected eight atom gold nanoclusters
title_full_unstemmed A first principles density functional investigation of ligand-protected eight atom gold nanoclusters
title_sort first principles density functional investigation of ligand-protected eight atom gold nanoclusters
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2011-09-01
description Based on first principles density functional calculations we have studied the effect of ligand attachment on eight atom gold clusters of two-dimensional (2D) and three-dimensional (3D) geometries. Recent experimental synthesis of this magic numbered cluster using glutathione [Muhammed et al., Nano Res. 1, 333 (2008)] has instigated this investigation. We have chosen ethyl mercaptan (CH3-CH2SH) as the ligand which is the simplified form of glutathione (HO2CCH2NHCOCH(NH2)-CH2CH2CONHCH(CO2H)-CH2SH). We have analyzed the energetics, sd-hybridization, density of states and charge density distributions of the bare and ligand-capped clusters. Our findings indicate that attachment of ethyl mercaptan ligands on eight atom gold clusters enhances the stability of planar 2D geometries over 3D like structure.
url http://dx.doi.org/10.1063/1.3638066
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AT tanusrisahadasgupta afirstprinciplesdensityfunctionalinvestigationofligandprotectedeightatomgoldnanoclusters
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