Loading…

Why the case for clean surfaces does not hold water: Structure and morphology of hydroxylated nickel oxide (1 1 1)

We report an experimental and theoretical analysis of the √3 × √3-R30° and 2 × 2 reconstructions on the NiO (1 1 1) surface combining transmission electron microscopy, X-ray photoelectron spectroscopy, and reasonably accurate density functional calculations using the meta-GGA hybrid functional TPSSh...

Full description

Saved in:
Bibliographic Details
Published in:Surface science 2010-01, Vol.604 (2), p.155-164
Main Authors: Ciston, J., Subramanian, A., Kienzle, D.M., Marks, L.D.
Format: Article
Language:English
Subjects:
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-c361t-248206c315fe5ad01d87a6990f0e0ee29ca7b8d78669c00e55cdc54f2f0c603
cites cdi_FETCH-LOGICAL-c361t-248206c315fe5ad01d87a6990f0e0ee29ca7b8d78669c00e55cdc54f2f0c603
container_end_page 164
container_issue 2
container_start_page 155
container_title Surface science
container_volume 604
creator Ciston, J.
Subramanian, A.
Kienzle, D.M.
Marks, L.D.
description We report an experimental and theoretical analysis of the √3 × √3-R30° and 2 × 2 reconstructions on the NiO (1 1 1) surface combining transmission electron microscopy, X-ray photoelectron spectroscopy, and reasonably accurate density functional calculations using the meta-GGA hybrid functional TPSSh. While the main focus here is on the surface structure, we also observe an unusual step morphology with terraces containing only even numbers of unit cells during annealing of the surfaces. The experimental data clearly shows that the surfaces contain significant coverage of hydroxyl terminations, and the surface structures are essentially the same as those reported on the MgO (1 1 1) surface implying an identical kinetically-limited water-driven structural transition pathway. The octapole structure can therefore be all but ruled out for single crystals of NiO annealed in or transported through humid air. The theoretical analysis indicates, as expected, that simple density functional theory methods for such strongly-correlated oxide surfaces are marginal, while better consideration of the metal d-electrons has a large effect although it is still not perfect.
doi_str_mv 10.1016/j.susc.2009.10.033
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_36366989</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0039602809006931</els_id><sourcerecordid>36366989</sourcerecordid><originalsourceid>FETCH-LOGICAL-c361t-248206c315fe5ad01d87a6990f0e0ee29ca7b8d78669c00e55cdc54f2f0c603</originalsourceid><addsrcrecordid>eNp9UE2LFDEQDeKC4-gf8JSLooceK8l0uiNelsUvWNjDLuwxxErFydjTGZNu3f73ZpjFo1VQBVXvvaIeY68EbAQI_X6_KXPBjQQwdbABpZ6wleg708iu7Z-yFYAyjQbZP2PPS9lDja1pVyzf7xY-7YijK8RDyhwHciMvcw4OqXCfahnTxHdp8PyPmyh_4LdTnnGaM3E3en5I-Vi36cfCU-C7xef0sAwV6fkY8ScNPD1ET_yt4DXfvWAXwQ2FXj72Nbv9_Onu6mtzffPl29XldYNKi6mR216CRiXaQK3zIHzfOW0MBCAgkgZd9733Xa-1QQBqW_TYboMMgBrUmr05qx5z-jVTmewhFqRhcCOluVilVSX2pgLlGYg5lZIp2GOOB5cXK8CezLV7ezLXnsw9zaq5lfT6Ud0VdEPIbsRY_jGlVGLb1rpmH884qo_-jpRtwUgjko-ZcLI-xf-d-QvZ1JAg</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>36366989</pqid></control><display><type>article</type><title>Why the case for clean surfaces does not hold water: Structure and morphology of hydroxylated nickel oxide (1 1 1)</title><source>Elsevier:Jisc Collections:Elsevier Read and Publish Agreement 2022-2024:Freedom Collection (Reading list)</source><creator>Ciston, J. ; Subramanian, A. ; Kienzle, D.M. ; Marks, L.D.</creator><creatorcontrib>Ciston, J. ; Subramanian, A. ; Kienzle, D.M. ; Marks, L.D.</creatorcontrib><description>We report an experimental and theoretical analysis of the √3 × √3-R30° and 2 × 2 reconstructions on the NiO (1 1 1) surface combining transmission electron microscopy, X-ray photoelectron spectroscopy, and reasonably accurate density functional calculations using the meta-GGA hybrid functional TPSSh. While the main focus here is on the surface structure, we also observe an unusual step morphology with terraces containing only even numbers of unit cells during annealing of the surfaces. The experimental data clearly shows that the surfaces contain significant coverage of hydroxyl terminations, and the surface structures are essentially the same as those reported on the MgO (1 1 1) surface implying an identical kinetically-limited water-driven structural transition pathway. The octapole structure can therefore be all but ruled out for single crystals of NiO annealed in or transported through humid air. The theoretical analysis indicates, as expected, that simple density functional theory methods for such strongly-correlated oxide surfaces are marginal, while better consideration of the metal d-electrons has a large effect although it is still not perfect.</description><identifier>ISSN: 0039-6028</identifier><identifier>EISSN: 1879-2758</identifier><identifier>DOI: 10.1016/j.susc.2009.10.033</identifier><identifier>CODEN: SUSCAS</identifier><language>eng</language><publisher>Kidlington: Elsevier B.V</publisher><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Cross-disciplinary physics: materials science; rheology ; Density functional calculations ; Exact sciences and technology ; Hydroxylation ; Nickel oxide ; Physics ; Surface structure kinetics ; Transmission high-energy electron diffraction</subject><ispartof>Surface science, 2010-01, Vol.604 (2), p.155-164</ispartof><rights>2009 Elsevier B.V.</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c361t-248206c315fe5ad01d87a6990f0e0ee29ca7b8d78669c00e55cdc54f2f0c603</citedby><cites>FETCH-LOGICAL-c361t-248206c315fe5ad01d87a6990f0e0ee29ca7b8d78669c00e55cdc54f2f0c603</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&amp;idt=22314522$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Ciston, J.</creatorcontrib><creatorcontrib>Subramanian, A.</creatorcontrib><creatorcontrib>Kienzle, D.M.</creatorcontrib><creatorcontrib>Marks, L.D.</creatorcontrib><title>Why the case for clean surfaces does not hold water: Structure and morphology of hydroxylated nickel oxide (1 1 1)</title><title>Surface science</title><description>We report an experimental and theoretical analysis of the √3 × √3-R30° and 2 × 2 reconstructions on the NiO (1 1 1) surface combining transmission electron microscopy, X-ray photoelectron spectroscopy, and reasonably accurate density functional calculations using the meta-GGA hybrid functional TPSSh. While the main focus here is on the surface structure, we also observe an unusual step morphology with terraces containing only even numbers of unit cells during annealing of the surfaces. The experimental data clearly shows that the surfaces contain significant coverage of hydroxyl terminations, and the surface structures are essentially the same as those reported on the MgO (1 1 1) surface implying an identical kinetically-limited water-driven structural transition pathway. The octapole structure can therefore be all but ruled out for single crystals of NiO annealed in or transported through humid air. The theoretical analysis indicates, as expected, that simple density functional theory methods for such strongly-correlated oxide surfaces are marginal, while better consideration of the metal d-electrons has a large effect although it is still not perfect.</description><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Cross-disciplinary physics: materials science; rheology</subject><subject>Density functional calculations</subject><subject>Exact sciences and technology</subject><subject>Hydroxylation</subject><subject>Nickel oxide</subject><subject>Physics</subject><subject>Surface structure kinetics</subject><subject>Transmission high-energy electron diffraction</subject><issn>0039-6028</issn><issn>1879-2758</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNp9UE2LFDEQDeKC4-gf8JSLooceK8l0uiNelsUvWNjDLuwxxErFydjTGZNu3f73ZpjFo1VQBVXvvaIeY68EbAQI_X6_KXPBjQQwdbABpZ6wleg708iu7Z-yFYAyjQbZP2PPS9lDja1pVyzf7xY-7YijK8RDyhwHciMvcw4OqXCfahnTxHdp8PyPmyh_4LdTnnGaM3E3en5I-Vi36cfCU-C7xef0sAwV6fkY8ScNPD1ET_yt4DXfvWAXwQ2FXj72Nbv9_Onu6mtzffPl29XldYNKi6mR216CRiXaQK3zIHzfOW0MBCAgkgZd9733Xa-1QQBqW_TYboMMgBrUmr05qx5z-jVTmewhFqRhcCOluVilVSX2pgLlGYg5lZIp2GOOB5cXK8CezLV7ezLXnsw9zaq5lfT6Ud0VdEPIbsRY_jGlVGLb1rpmH884qo_-jpRtwUgjko-ZcLI-xf-d-QvZ1JAg</recordid><startdate>20100115</startdate><enddate>20100115</enddate><creator>Ciston, J.</creator><creator>Subramanian, A.</creator><creator>Kienzle, D.M.</creator><creator>Marks, L.D.</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20100115</creationdate><title>Why the case for clean surfaces does not hold water: Structure and morphology of hydroxylated nickel oxide (1 1 1)</title><author>Ciston, J. ; Subramanian, A. ; Kienzle, D.M. ; Marks, L.D.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c361t-248206c315fe5ad01d87a6990f0e0ee29ca7b8d78669c00e55cdc54f2f0c603</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Cross-disciplinary physics: materials science; rheology</topic><topic>Density functional calculations</topic><topic>Exact sciences and technology</topic><topic>Hydroxylation</topic><topic>Nickel oxide</topic><topic>Physics</topic><topic>Surface structure kinetics</topic><topic>Transmission high-energy electron diffraction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ciston, J.</creatorcontrib><creatorcontrib>Subramanian, A.</creatorcontrib><creatorcontrib>Kienzle, D.M.</creatorcontrib><creatorcontrib>Marks, L.D.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Surface science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ciston, J.</au><au>Subramanian, A.</au><au>Kienzle, D.M.</au><au>Marks, L.D.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Why the case for clean surfaces does not hold water: Structure and morphology of hydroxylated nickel oxide (1 1 1)</atitle><jtitle>Surface science</jtitle><date>2010-01-15</date><risdate>2010</risdate><volume>604</volume><issue>2</issue><spage>155</spage><epage>164</epage><pages>155-164</pages><issn>0039-6028</issn><eissn>1879-2758</eissn><coden>SUSCAS</coden><abstract>We report an experimental and theoretical analysis of the √3 × √3-R30° and 2 × 2 reconstructions on the NiO (1 1 1) surface combining transmission electron microscopy, X-ray photoelectron spectroscopy, and reasonably accurate density functional calculations using the meta-GGA hybrid functional TPSSh. While the main focus here is on the surface structure, we also observe an unusual step morphology with terraces containing only even numbers of unit cells during annealing of the surfaces. The experimental data clearly shows that the surfaces contain significant coverage of hydroxyl terminations, and the surface structures are essentially the same as those reported on the MgO (1 1 1) surface implying an identical kinetically-limited water-driven structural transition pathway. The octapole structure can therefore be all but ruled out for single crystals of NiO annealed in or transported through humid air. The theoretical analysis indicates, as expected, that simple density functional theory methods for such strongly-correlated oxide surfaces are marginal, while better consideration of the metal d-electrons has a large effect although it is still not perfect.</abstract><cop>Kidlington</cop><pub>Elsevier B.V</pub><doi>10.1016/j.susc.2009.10.033</doi><tpages>10</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0039-6028
ispartof Surface science, 2010-01, Vol.604 (2), p.155-164
issn 0039-6028
1879-2758
language eng
recordid cdi_proquest_miscellaneous_36366989
source Elsevier:Jisc Collections:Elsevier Read and Publish Agreement 2022-2024:Freedom Collection (Reading list)
subjects Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Density functional calculations
Exact sciences and technology
Hydroxylation
Nickel oxide
Physics
Surface structure kinetics
Transmission high-energy electron diffraction
title Why the case for clean surfaces does not hold water: Structure and morphology of hydroxylated nickel oxide (1 1 1)
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-25T03%3A23%3A36IST&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=Why%20the%20case%20for%20clean%20surfaces%20does%20not%20hold%20water:%20Structure%20and%20morphology%20of%20hydroxylated%20nickel%20oxide%20(1%201%201)&rft.jtitle=Surface%20science&rft.au=Ciston,%20J.&rft.date=2010-01-15&rft.volume=604&rft.issue=2&rft.spage=155&rft.epage=164&rft.pages=155-164&rft.issn=0039-6028&rft.eissn=1879-2758&rft.coden=SUSCAS&rft_id=info:doi/10.1016/j.susc.2009.10.033&rft_dat=%3Cproquest_cross%3E36366989%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c361t-248206c315fe5ad01d87a6990f0e0ee29ca7b8d78669c00e55cdc54f2f0c603%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=36366989&rft_id=info:pmid/&rfr_iscdi=true