Thermal expansion of supported and freestanding graphene: lattice constant versus interatomic distance

By using ab initio molecular dynamics calculations, we show that even where the graphene lattice constant contracts, as previously reported for freestanding graphene below room temperature, the average carbon-carbon distance increases with temperature, in both free and supported graphene. This resul...

Full description

Saved in:
Bibliographic Details
Published in:Physical review letters 2011-03, Vol.106 (13), p.135501-135501, Article 135501
Main Authors: Pozzo, Monica, Alfè, Dario, Lacovig, Paolo, Hofmann, Philip, Lizzit, Silvano, Baraldi, Alessandro
Format: Article
Language:English
Subjects:
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c451t-3cf470b9622ebcb7ce799c0fd45b7c9ee375040abfcda37c67cfe8a2128ed32f3
cites cdi_FETCH-LOGICAL-c451t-3cf470b9622ebcb7ce799c0fd45b7c9ee375040abfcda37c67cfe8a2128ed32f3
container_end_page 135501
container_issue 13
container_start_page 135501
container_title Physical review letters
container_volume 106
creator Pozzo, Monica
Alfè, Dario
Lacovig, Paolo
Hofmann, Philip
Lizzit, Silvano
Baraldi, Alessandro
description By using ab initio molecular dynamics calculations, we show that even where the graphene lattice constant contracts, as previously reported for freestanding graphene below room temperature, the average carbon-carbon distance increases with temperature, in both free and supported graphene. This results in a larger corrugation at higher temperature, which can affect the interaction between graphene and the supporting substrate. For a weakly interacting system as graphene/Ir(111), we confirm the results using an experimental approach which gives direct access to interatomic distances.
doi_str_mv 10.1103/physrevlett.106.135501
format article
fullrecord <record><control><sourceid>proquest_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_1564790</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>863769584</sourcerecordid><originalsourceid>FETCH-LOGICAL-c451t-3cf470b9622ebcb7ce799c0fd45b7c9ee375040abfcda37c67cfe8a2128ed32f3</originalsourceid><addsrcrecordid>eNo9Uctu1DAUtRCIDoVfqCw2rDJcx4kds0NVeUgjgVBZW45z3TFK7GA7I_r3eDSF1X2cc5-HkBsGe8aAv1-PjznhacZS9gzEnvG-B_aM7BhI1UjGuudkB8BZowDkFXmV8y8AYK0YXpKrlvVMcsV3xN0fMS1mpvhnNSH7GGh0NG_rGlPBiZowUZcQc6meDw_0IZn1iAE_0NmU4i1SG8MZLfSEKW-Z-lAwmRIXb-nkz5DF1-SFM3PGN0_2mvz8dHd_-6U5fPv89fbjobFdz0rDreskjEq0LY52lBalUhbc1PU1UIhc9tCBGZ2dDJdWSOtwMC1rB5x46_g1eXvpG3PxOltf0B7rggFt0awXnVRQSe8upDXF31s9TS8-W5xnEzBuWQ-CS6H6oatMcWHaFHP9t9Nr8otJj5qBPuugv1cdfuDpUHWoOaEvOtTCm6cR27jg9L_s3-P5X3d9ilc</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>863769584</pqid></control><display><type>article</type><title>Thermal expansion of supported and freestanding graphene: lattice constant versus interatomic distance</title><source>American Physical Society:Jisc Collections:APS Read and Publish 2023-2025 (reading list)</source><creator>Pozzo, Monica ; Alfè, Dario ; Lacovig, Paolo ; Hofmann, Philip ; Lizzit, Silvano ; Baraldi, Alessandro</creator><creatorcontrib>Pozzo, Monica ; Alfè, Dario ; Lacovig, Paolo ; Hofmann, Philip ; Lizzit, Silvano ; Baraldi, Alessandro ; Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)</creatorcontrib><description>By using ab initio molecular dynamics calculations, we show that even where the graphene lattice constant contracts, as previously reported for freestanding graphene below room temperature, the average carbon-carbon distance increases with temperature, in both free and supported graphene. This results in a larger corrugation at higher temperature, which can affect the interaction between graphene and the supporting substrate. For a weakly interacting system as graphene/Ir(111), we confirm the results using an experimental approach which gives direct access to interatomic distances.</description><identifier>ISSN: 0031-9007</identifier><identifier>EISSN: 1079-7114</identifier><identifier>DOI: 10.1103/physrevlett.106.135501</identifier><identifier>PMID: 21517393</identifier><language>eng</language><publisher>United States: American Physical Society (APS)</publisher><subject>Physics</subject><ispartof>Physical review letters, 2011-03, Vol.106 (13), p.135501-135501, Article 135501</ispartof><rights>2011 American Physical Society</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c451t-3cf470b9622ebcb7ce799c0fd45b7c9ee375040abfcda37c67cfe8a2128ed32f3</citedby><cites>FETCH-LOGICAL-c451t-3cf470b9622ebcb7ce799c0fd45b7c9ee375040abfcda37c67cfe8a2128ed32f3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,777,781,882,27905,27906</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/21517393$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/1564790$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Pozzo, Monica</creatorcontrib><creatorcontrib>Alfè, Dario</creatorcontrib><creatorcontrib>Lacovig, Paolo</creatorcontrib><creatorcontrib>Hofmann, Philip</creatorcontrib><creatorcontrib>Lizzit, Silvano</creatorcontrib><creatorcontrib>Baraldi, Alessandro</creatorcontrib><creatorcontrib>Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)</creatorcontrib><title>Thermal expansion of supported and freestanding graphene: lattice constant versus interatomic distance</title><title>Physical review letters</title><addtitle>Phys Rev Lett</addtitle><description>By using ab initio molecular dynamics calculations, we show that even where the graphene lattice constant contracts, as previously reported for freestanding graphene below room temperature, the average carbon-carbon distance increases with temperature, in both free and supported graphene. This results in a larger corrugation at higher temperature, which can affect the interaction between graphene and the supporting substrate. For a weakly interacting system as graphene/Ir(111), we confirm the results using an experimental approach which gives direct access to interatomic distances.</description><subject>Physics</subject><issn>0031-9007</issn><issn>1079-7114</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNo9Uctu1DAUtRCIDoVfqCw2rDJcx4kds0NVeUgjgVBZW45z3TFK7GA7I_r3eDSF1X2cc5-HkBsGe8aAv1-PjznhacZS9gzEnvG-B_aM7BhI1UjGuudkB8BZowDkFXmV8y8AYK0YXpKrlvVMcsV3xN0fMS1mpvhnNSH7GGh0NG_rGlPBiZowUZcQc6meDw_0IZn1iAE_0NmU4i1SG8MZLfSEKW-Z-lAwmRIXb-nkz5DF1-SFM3PGN0_2mvz8dHd_-6U5fPv89fbjobFdz0rDreskjEq0LY52lBalUhbc1PU1UIhc9tCBGZ2dDJdWSOtwMC1rB5x46_g1eXvpG3PxOltf0B7rggFt0awXnVRQSe8upDXF31s9TS8-W5xnEzBuWQ-CS6H6oatMcWHaFHP9t9Nr8otJj5qBPuugv1cdfuDpUHWoOaEvOtTCm6cR27jg9L_s3-P5X3d9ilc</recordid><startdate>20110329</startdate><enddate>20110329</enddate><creator>Pozzo, Monica</creator><creator>Alfè, Dario</creator><creator>Lacovig, Paolo</creator><creator>Hofmann, Philip</creator><creator>Lizzit, Silvano</creator><creator>Baraldi, Alessandro</creator><general>American Physical Society (APS)</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>OTOTI</scope></search><sort><creationdate>20110329</creationdate><title>Thermal expansion of supported and freestanding graphene: lattice constant versus interatomic distance</title><author>Pozzo, Monica ; Alfè, Dario ; Lacovig, Paolo ; Hofmann, Philip ; Lizzit, Silvano ; Baraldi, Alessandro</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c451t-3cf470b9622ebcb7ce799c0fd45b7c9ee375040abfcda37c67cfe8a2128ed32f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Pozzo, Monica</creatorcontrib><creatorcontrib>Alfè, Dario</creatorcontrib><creatorcontrib>Lacovig, Paolo</creatorcontrib><creatorcontrib>Hofmann, Philip</creatorcontrib><creatorcontrib>Lizzit, Silvano</creatorcontrib><creatorcontrib>Baraldi, Alessandro</creatorcontrib><creatorcontrib>Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV</collection><jtitle>Physical review letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Pozzo, Monica</au><au>Alfè, Dario</au><au>Lacovig, Paolo</au><au>Hofmann, Philip</au><au>Lizzit, Silvano</au><au>Baraldi, Alessandro</au><aucorp>Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Thermal expansion of supported and freestanding graphene: lattice constant versus interatomic distance</atitle><jtitle>Physical review letters</jtitle><addtitle>Phys Rev Lett</addtitle><date>2011-03-29</date><risdate>2011</risdate><volume>106</volume><issue>13</issue><spage>135501</spage><epage>135501</epage><pages>135501-135501</pages><artnum>135501</artnum><issn>0031-9007</issn><eissn>1079-7114</eissn><abstract>By using ab initio molecular dynamics calculations, we show that even where the graphene lattice constant contracts, as previously reported for freestanding graphene below room temperature, the average carbon-carbon distance increases with temperature, in both free and supported graphene. This results in a larger corrugation at higher temperature, which can affect the interaction between graphene and the supporting substrate. For a weakly interacting system as graphene/Ir(111), we confirm the results using an experimental approach which gives direct access to interatomic distances.</abstract><cop>United States</cop><pub>American Physical Society (APS)</pub><pmid>21517393</pmid><doi>10.1103/physrevlett.106.135501</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier ISSN: 0031-9007
ispartof Physical review letters, 2011-03, Vol.106 (13), p.135501-135501, Article 135501
issn 0031-9007
1079-7114
language eng
recordid cdi_osti_scitechconnect_1564790
source American Physical Society:Jisc Collections:APS Read and Publish 2023-2025 (reading list)
subjects Physics
title Thermal expansion of supported and freestanding graphene: lattice constant versus interatomic distance
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-20T17%3A23%3A00IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_osti_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Thermal%20expansion%20of%20supported%20and%20freestanding%20graphene:%20lattice%20constant%20versus%20interatomic%20distance&rft.jtitle=Physical%20review%20letters&rft.au=Pozzo,%20Monica&rft.aucorp=Oak%20Ridge%20National%20Laboratory%20(ORNL),%20Oak%20Ridge,%20TN%20(United%20States).%20Oak%20Ridge%20Leadership%20Computing%20Facility%20(OLCF)&rft.date=2011-03-29&rft.volume=106&rft.issue=13&rft.spage=135501&rft.epage=135501&rft.pages=135501-135501&rft.artnum=135501&rft.issn=0031-9007&rft.eissn=1079-7114&rft_id=info:doi/10.1103/physrevlett.106.135501&rft_dat=%3Cproquest_osti_%3E863769584%3C/proquest_osti_%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c451t-3cf470b9622ebcb7ce799c0fd45b7c9ee375040abfcda37c67cfe8a2128ed32f3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=863769584&rft_id=info:pmid/21517393&rfr_iscdi=true