Bonding of Gold Nanoclusters on Graphene with and without Point Defects

Pavloudis, Theodoros; Kioseoglou, Joseph; Palmer, Richard

doi:10.3390/nano10112109

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Bonding of Gold Nanoclusters on Graphene with and without Point Defects

Theodoros Pavloudis, Joseph Kioseoglou, Richard Palmer

Nanomaterials, Volume: 10, Issue: 11, Start page: 2109

Swansea University Authors: Theodoros Pavloudis, Richard Palmer

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DOI (Published version): 10.3390/nano10112109

Abstract

Hybrid nanostructures of size-selected nanoparticles (NPs) and 2D materials exhibit striking physical and chemical properties and are attractive for many technology applications. A major issue for the performance of these applications is device stability. In this work, we investigate the bonding of...

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Published in:	Nanomaterials
ISSN:	2079-4991
Published:	MDPI AG 2020
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URI:	https://cronfa.swan.ac.uk/Record/cronfa55536
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first_indexed	2020-10-28T10:14:39Z
last_indexed	2020-12-05T04:09:40Z
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spelling	2020-12-04T17:36:27.5273198 v2 55536 2020-10-28 Bonding of Gold Nanoclusters on Graphene with and without Point Defects dd06e768e93bf50482735456af6f5a04 Theodoros Pavloudis Theodoros Pavloudis true false 6ae369618efc7424d9774377536ea519 0000-0001-8728-8083 Richard Palmer Richard Palmer true false 2020-10-28 FGSEN Hybrid nanostructures of size-selected nanoparticles (NPs) and 2D materials exhibit striking physical and chemical properties and are attractive for many technology applications. A major issue for the performance of these applications is device stability. In this work, we investigate the bonding of cuboctahedral, decahedral and icosahedral Au NPs comprising 561 atoms on graphene sheets via 103-atom scale ab initio spin-polarized calculations. Two distinct cases we considered: (i) the Au NPs sit with their (111) facets on graphene and (ii) the NPs are oriented with a vertex on graphene. In both cases, we compare the binding energies with and without a graphene vacancy under the NP. We find that in all cases, the presence of the graphene vacancy enhances the bonding of the NPs. Significantly, in the vertex-on-graphene case, the binding energy is considerably increased by several eVs and becomes similar to the (111) facet-on-graphene case. The strain in the NPs is found to be minimal and the displacement of the carbon atoms in the immediate neighborhood of the vacancy is on the 0.1 Å scale. The work suggests the creation of stable NP-graphene systems for a variety of electronic, chemical and photonic applications. Journal Article Nanomaterials 10 11 2109 MDPI AG 2079-4991 graphene; gold; Au; nanoparticles; nanoclusters; defects; vacancies; ab initio; DFT 23 10 2020 2020-10-23 10.3390/nano10112109 COLLEGE NANME Science and Engineering - Faculty COLLEGE CODE FGSEN Swansea University UKRI, EP/K006061/2 2020-12-04T17:36:27.5273198 2020-10-28T10:12:05.3204829 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering Theodoros Pavloudis 1 Joseph Kioseoglou 2 Richard Palmer 0000-0001-8728-8083 3 55536__18517__da5f0733e92441d3b55ad63e8acb1d90.pdf 55536.pdf 2020-10-28T10:15:42.9228750 Output 4416518 application/pdf Version of Record true © 2020 by the authors. Released under the terms of a Creative Commons Attribution License (CC-BY). true eng http://creativecommons.org/licenses/by/4.0/
title	Bonding of Gold Nanoclusters on Graphene with and without Point Defects
spellingShingle	Bonding of Gold Nanoclusters on Graphene with and without Point Defects Theodoros Pavloudis Richard Palmer
title_short	Bonding of Gold Nanoclusters on Graphene with and without Point Defects
title_full	Bonding of Gold Nanoclusters on Graphene with and without Point Defects
title_fullStr	Bonding of Gold Nanoclusters on Graphene with and without Point Defects
title_full_unstemmed	Bonding of Gold Nanoclusters on Graphene with and without Point Defects
title_sort	Bonding of Gold Nanoclusters on Graphene with and without Point Defects
author_id_str_mv	dd06e768e93bf50482735456af6f5a04 6ae369618efc7424d9774377536ea519
author_id_fullname_str_mv	dd06e768e93bf50482735456af6f5a04_*_Theodoros Pavloudis 6ae369618efc7424d9774377536ea519_*_Richard Palmer
author	Theodoros Pavloudis Richard Palmer
author2	Theodoros Pavloudis Joseph Kioseoglou Richard Palmer
format	Journal article
container_title	Nanomaterials
container_volume	10
container_issue	11
container_start_page	2109
publishDate	2020
institution	Swansea University
issn	2079-4991
doi_str_mv	10.3390/nano10112109
publisher	MDPI AG
college_str	Faculty of Science and Engineering
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hierarchy_top_id	facultyofscienceandengineering
hierarchy_top_title	Faculty of Science and Engineering
hierarchy_parent_id	facultyofscienceandengineering
hierarchy_parent_title	Faculty of Science and Engineering
department_str	School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering
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description	Hybrid nanostructures of size-selected nanoparticles (NPs) and 2D materials exhibit striking physical and chemical properties and are attractive for many technology applications. A major issue for the performance of these applications is device stability. In this work, we investigate the bonding of cuboctahedral, decahedral and icosahedral Au NPs comprising 561 atoms on graphene sheets via 103-atom scale ab initio spin-polarized calculations. Two distinct cases we considered: (i) the Au NPs sit with their (111) facets on graphene and (ii) the NPs are oriented with a vertex on graphene. In both cases, we compare the binding energies with and without a graphene vacancy under the NP. We find that in all cases, the presence of the graphene vacancy enhances the bonding of the NPs. Significantly, in the vertex-on-graphene case, the binding energy is considerably increased by several eVs and becomes similar to the (111) facet-on-graphene case. The strain in the NPs is found to be minimal and the displacement of the carbon atoms in the immediate neighborhood of the vacancy is on the 0.1 Å scale. The work suggests the creation of stable NP-graphene systems for a variety of electronic, chemical and photonic applications.
published_date	2020-10-23T04:09:49Z
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Bonding of Gold Nanoclusters on Graphene with and without Point Defects

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