Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets

Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets

We have studied Li adsorption on graphene for Li concentrations ranging from about 1% to 50% by means of density functional theory calculations. At low adsorbant densities, we observe a strong ionic interaction characterized by a substantial charge transfer from the adatoms to the substrate. In this...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of chemical theory and computation 2012-03, Vol.8 (3), p.1064-1071
Hauptverfasser: Garay-Tapia, A. M, Romero, Aldo H, Barone, Veronica
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 1071
container_issue 3
container_start_page 1064
container_title Journal of chemical theory and computation
container_volume 8
creator Garay-Tapia, A. M
Romero, Aldo H
Barone, Veronica
description We have studied Li adsorption on graphene for Li concentrations ranging from about 1% to 50% by means of density functional theory calculations. At low adsorbant densities, we observe a strong ionic interaction characterized by a substantial charge transfer from the adatoms to the substrate. In this low concentration regime, the electronic density around the Li adatoms is well localized and does not contribute to the electronic behavior in the vicinity of the Fermi level. For larger concentrations, we observe the formation of a chemically bound Li layer characterized by a stronger binding energy as well as a significant density of states above the Fermi level coming from both graphene and the two-dimensional Li sheet.
doi_str_mv 10.1021/ct300042p
format Article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1735908214</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1735908214</sourcerecordid><originalsourceid>FETCH-LOGICAL-a381t-794eb3679ff643852919ccdb03646bb675767c3559e47bb9a9ba0ed4b072fd553</originalsourceid><addsrcrecordid>eNpt0E9LwzAYBvAgipvTg19AchH0UM3_NN7G0G0w8aCeS5KmrKNtapIe_PZWNncSAm8OP56X9wHgGqMHjAh-tIkihBjpT8AUc6YyJYg4Pf5xPgEXMe4QopQReg4mRHBFqZBTsNrUaVsPLZyX0Yc-1b6D41sG3W9d557gS_AtXEff6OTKUenk2wiTh68u6aapLXzfOpfiJTirdBPd1WHOwOfL88dilW3eluvFfJNpmuOUScWcGTerqhKM5pworKwtDaKCCWOE5FJISzlXjkljlFZGI1cygySpSs7pDNztc_vgvwYXU9HW0bqm0Z3zQyywpFyhnGA20vs9tcHHGFxV9KFudfguMCp-iyuOxY325hA7mNaVR_nX1Ahu90DbWOz8ELrxyn-CfgCYaXMw</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1735908214</pqid></control><display><type>article</type><title>Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets</title><source>American Chemical Society Journals</source><creator>Garay-Tapia, A. M ; Romero, Aldo H ; Barone, Veronica</creator><creatorcontrib>Garay-Tapia, A. M ; Romero, Aldo H ; Barone, Veronica</creatorcontrib><description>We have studied Li adsorption on graphene for Li concentrations ranging from about 1% to 50% by means of density functional theory calculations. At low adsorbant densities, we observe a strong ionic interaction characterized by a substantial charge transfer from the adatoms to the substrate. In this low concentration regime, the electronic density around the Li adatoms is well localized and does not contribute to the electronic behavior in the vicinity of the Fermi level. For larger concentrations, we observe the formation of a chemically bound Li layer characterized by a stronger binding energy as well as a significant density of states above the Fermi level coming from both graphene and the two-dimensional Li sheet.</description><identifier>ISSN: 1549-9618</identifier><identifier>EISSN: 1549-9626</identifier><identifier>DOI: 10.1021/ct300042p</identifier><identifier>PMID: 26593367</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><ispartof>Journal of chemical theory and computation, 2012-03, Vol.8 (3), p.1064-1071</ispartof><rights>Copyright © 2012 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a381t-794eb3679ff643852919ccdb03646bb675767c3559e47bb9a9ba0ed4b072fd553</citedby><cites>FETCH-LOGICAL-a381t-794eb3679ff643852919ccdb03646bb675767c3559e47bb9a9ba0ed4b072fd553</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/ct300042p$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ct300042p$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,2752,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/26593367$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Garay-Tapia, A. M</creatorcontrib><creatorcontrib>Romero, Aldo H</creatorcontrib><creatorcontrib>Barone, Veronica</creatorcontrib><title>Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets</title><title>Journal of chemical theory and computation</title><addtitle>J. Chem. Theory Comput</addtitle><description>We have studied Li adsorption on graphene for Li concentrations ranging from about 1% to 50% by means of density functional theory calculations. At low adsorbant densities, we observe a strong ionic interaction characterized by a substantial charge transfer from the adatoms to the substrate. In this low concentration regime, the electronic density around the Li adatoms is well localized and does not contribute to the electronic behavior in the vicinity of the Fermi level. For larger concentrations, we observe the formation of a chemically bound Li layer characterized by a stronger binding energy as well as a significant density of states above the Fermi level coming from both graphene and the two-dimensional Li sheet.</description><issn>1549-9618</issn><issn>1549-9626</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNpt0E9LwzAYBvAgipvTg19AchH0UM3_NN7G0G0w8aCeS5KmrKNtapIe_PZWNncSAm8OP56X9wHgGqMHjAh-tIkihBjpT8AUc6YyJYg4Pf5xPgEXMe4QopQReg4mRHBFqZBTsNrUaVsPLZyX0Yc-1b6D41sG3W9d557gS_AtXEff6OTKUenk2wiTh68u6aapLXzfOpfiJTirdBPd1WHOwOfL88dilW3eluvFfJNpmuOUScWcGTerqhKM5pworKwtDaKCCWOE5FJISzlXjkljlFZGI1cygySpSs7pDNztc_vgvwYXU9HW0bqm0Z3zQyywpFyhnGA20vs9tcHHGFxV9KFudfguMCp-iyuOxY325hA7mNaVR_nX1Ahu90DbWOz8ELrxyn-CfgCYaXMw</recordid><startdate>20120313</startdate><enddate>20120313</enddate><creator>Garay-Tapia, A. M</creator><creator>Romero, Aldo H</creator><creator>Barone, Veronica</creator><general>American Chemical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20120313</creationdate><title>Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets</title><author>Garay-Tapia, A. M ; Romero, Aldo H ; Barone, Veronica</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a381t-794eb3679ff643852919ccdb03646bb675767c3559e47bb9a9ba0ed4b072fd553</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Garay-Tapia, A. M</creatorcontrib><creatorcontrib>Romero, Aldo H</creatorcontrib><creatorcontrib>Barone, Veronica</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of chemical theory and computation</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Garay-Tapia, A. M</au><au>Romero, Aldo H</au><au>Barone, Veronica</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets</atitle><jtitle>Journal of chemical theory and computation</jtitle><addtitle>J. Chem. Theory Comput</addtitle><date>2012-03-13</date><risdate>2012</risdate><volume>8</volume><issue>3</issue><spage>1064</spage><epage>1071</epage><pages>1064-1071</pages><issn>1549-9618</issn><eissn>1549-9626</eissn><abstract>We have studied Li adsorption on graphene for Li concentrations ranging from about 1% to 50% by means of density functional theory calculations. At low adsorbant densities, we observe a strong ionic interaction characterized by a substantial charge transfer from the adatoms to the substrate. In this low concentration regime, the electronic density around the Li adatoms is well localized and does not contribute to the electronic behavior in the vicinity of the Fermi level. For larger concentrations, we observe the formation of a chemically bound Li layer characterized by a stronger binding energy as well as a significant density of states above the Fermi level coming from both graphene and the two-dimensional Li sheet.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>26593367</pmid><doi>10.1021/ct300042p</doi><tpages>8</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1549-9618
ispartof Journal of chemical theory and computation, 2012-03, Vol.8 (3), p.1064-1071
issn 1549-9618
1549-9626
language eng
recordid cdi_proquest_miscellaneous_1735908214
source American Chemical Society Journals
title Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-01T08%3A32%3A02IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Lithium%20Adsorption%20on%20Graphene:%20From%20Isolated%20Adatoms%20to%20Metallic%20Sheets&rft.jtitle=Journal%20of%20chemical%20theory%20and%20computation&rft.au=Garay-Tapia,%20A.%20M&rft.date=2012-03-13&rft.volume=8&rft.issue=3&rft.spage=1064&rft.epage=1071&rft.pages=1064-1071&rft.issn=1549-9618&rft.eissn=1549-9626&rft_id=info:doi/10.1021/ct300042p&rft_dat=%3Cproquest_cross%3E1735908214%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1735908214&rft_id=info:pmid/26593367&rfr_iscdi=true