Structure and Morphology of Hydroxylated Amorphous Alumina Surfaces

The effect of hydroxylation on the surface structure of amorphous alumina is investigated using classical molecular dynamics simulations. It is found that the hydroxylated amorphous alumina surface is terminated by hydroxyl groups singly and doubly coordinated to aluminum. Root-mean-square roughness...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physical chemistry. C 2007-05, Vol.111 (20), p.7422-7429
Main Authors: Adiga, S. P, Zapol, P, Curtiss, L. A
Format: Article
Language:English
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-a323t-ed78e48b1a01cc022973c44b8ef8af175e75468f89aa415f7d2ea39d3f487b7e3
cites cdi_FETCH-LOGICAL-a323t-ed78e48b1a01cc022973c44b8ef8af175e75468f89aa415f7d2ea39d3f487b7e3
container_end_page 7429
container_issue 20
container_start_page 7422
container_title Journal of physical chemistry. C
container_volume 111
creator Adiga, S. P
Zapol, P
Curtiss, L. A
description The effect of hydroxylation on the surface structure of amorphous alumina is investigated using classical molecular dynamics simulations. It is found that the hydroxylated amorphous alumina surface is terminated by hydroxyl groups singly and doubly coordinated to aluminum. Root-mean-square roughness calculations and density profiles across the film indicate that hydroxylated surfaces are rougher than non-hydroxylated surfaces. The power spectrum identifies different vibrational stretching frequencies for the singly and doubly coordinated surface OH groups. The role of the surface OH groups in surface reactivity is discussed.
doi_str_mv 10.1021/jp0701035
format article
fullrecord <record><control><sourceid>acs_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1021_jp0701035</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>e40687239</sourcerecordid><originalsourceid>FETCH-LOGICAL-a323t-ed78e48b1a01cc022973c44b8ef8af175e75468f89aa415f7d2ea39d3f487b7e3</originalsourceid><addsrcrecordid>eNptj01PAjEURRujiYgu_AfduHAx2k5bXmdJiIIJxg9w46Z5dFoFB0ramYT596JjWLm6N7knNzmEXHJ2w1nOb1dbBowzoY5Ijxciz0AqdXzoEk7JWUorxpRgXPTIaFbHxtZNdBQ3JX0McfsZqvDR0uDppC1j2LUV1q6kw_Xv1iQ6rJr1coN01kSP1qVzcuKxSu7iL_vk7f5uPppk06fxw2g4zVDkos5cCdpJveDIuLUszwsQVsqFdl6j56AcKDnQXheIkisPZe5QFKXwUsMCnOiT6-7XxpBSdN5s43KNsTWcmR97c7Dfs1nHLlPtdgcQ45cZgABl5s8zA6_vMB28MDPf81cdjzaZVWjiZm_yz-83WdxoEA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Structure and Morphology of Hydroxylated Amorphous Alumina Surfaces</title><source>American Chemical Society:Jisc Collections:American Chemical Society Read &amp; Publish Agreement 2022-2024 (Reading list)</source><creator>Adiga, S. P ; Zapol, P ; Curtiss, L. A</creator><creatorcontrib>Adiga, S. P ; Zapol, P ; Curtiss, L. A</creatorcontrib><description>The effect of hydroxylation on the surface structure of amorphous alumina is investigated using classical molecular dynamics simulations. It is found that the hydroxylated amorphous alumina surface is terminated by hydroxyl groups singly and doubly coordinated to aluminum. Root-mean-square roughness calculations and density profiles across the film indicate that hydroxylated surfaces are rougher than non-hydroxylated surfaces. The power spectrum identifies different vibrational stretching frequencies for the singly and doubly coordinated surface OH groups. The role of the surface OH groups in surface reactivity is discussed.</description><identifier>ISSN: 1932-7447</identifier><identifier>EISSN: 1932-7455</identifier><identifier>DOI: 10.1021/jp0701035</identifier><language>eng</language><publisher>American Chemical Society</publisher><ispartof>Journal of physical chemistry. C, 2007-05, Vol.111 (20), p.7422-7429</ispartof><rights>Copyright © 2007 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a323t-ed78e48b1a01cc022973c44b8ef8af175e75468f89aa415f7d2ea39d3f487b7e3</citedby><cites>FETCH-LOGICAL-a323t-ed78e48b1a01cc022973c44b8ef8af175e75468f89aa415f7d2ea39d3f487b7e3</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></links><search><creatorcontrib>Adiga, S. P</creatorcontrib><creatorcontrib>Zapol, P</creatorcontrib><creatorcontrib>Curtiss, L. A</creatorcontrib><title>Structure and Morphology of Hydroxylated Amorphous Alumina Surfaces</title><title>Journal of physical chemistry. C</title><addtitle>J. Phys. Chem. C</addtitle><description>The effect of hydroxylation on the surface structure of amorphous alumina is investigated using classical molecular dynamics simulations. It is found that the hydroxylated amorphous alumina surface is terminated by hydroxyl groups singly and doubly coordinated to aluminum. Root-mean-square roughness calculations and density profiles across the film indicate that hydroxylated surfaces are rougher than non-hydroxylated surfaces. The power spectrum identifies different vibrational stretching frequencies for the singly and doubly coordinated surface OH groups. The role of the surface OH groups in surface reactivity is discussed.</description><issn>1932-7447</issn><issn>1932-7455</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><recordid>eNptj01PAjEURRujiYgu_AfduHAx2k5bXmdJiIIJxg9w46Z5dFoFB0ramYT596JjWLm6N7knNzmEXHJ2w1nOb1dbBowzoY5Ijxciz0AqdXzoEk7JWUorxpRgXPTIaFbHxtZNdBQ3JX0McfsZqvDR0uDppC1j2LUV1q6kw_Xv1iQ6rJr1coN01kSP1qVzcuKxSu7iL_vk7f5uPppk06fxw2g4zVDkos5cCdpJveDIuLUszwsQVsqFdl6j56AcKDnQXheIkisPZe5QFKXwUsMCnOiT6-7XxpBSdN5s43KNsTWcmR97c7Dfs1nHLlPtdgcQ45cZgABl5s8zA6_vMB28MDPf81cdjzaZVWjiZm_yz-83WdxoEA</recordid><startdate>20070524</startdate><enddate>20070524</enddate><creator>Adiga, S. P</creator><creator>Zapol, P</creator><creator>Curtiss, L. A</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20070524</creationdate><title>Structure and Morphology of Hydroxylated Amorphous Alumina Surfaces</title><author>Adiga, S. P ; Zapol, P ; Curtiss, L. A</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a323t-ed78e48b1a01cc022973c44b8ef8af175e75468f89aa415f7d2ea39d3f487b7e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Adiga, S. P</creatorcontrib><creatorcontrib>Zapol, P</creatorcontrib><creatorcontrib>Curtiss, L. A</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><jtitle>Journal of physical chemistry. C</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Adiga, S. P</au><au>Zapol, P</au><au>Curtiss, L. A</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structure and Morphology of Hydroxylated Amorphous Alumina Surfaces</atitle><jtitle>Journal of physical chemistry. C</jtitle><addtitle>J. Phys. Chem. C</addtitle><date>2007-05-24</date><risdate>2007</risdate><volume>111</volume><issue>20</issue><spage>7422</spage><epage>7429</epage><pages>7422-7429</pages><issn>1932-7447</issn><eissn>1932-7455</eissn><abstract>The effect of hydroxylation on the surface structure of amorphous alumina is investigated using classical molecular dynamics simulations. It is found that the hydroxylated amorphous alumina surface is terminated by hydroxyl groups singly and doubly coordinated to aluminum. Root-mean-square roughness calculations and density profiles across the film indicate that hydroxylated surfaces are rougher than non-hydroxylated surfaces. The power spectrum identifies different vibrational stretching frequencies for the singly and doubly coordinated surface OH groups. The role of the surface OH groups in surface reactivity is discussed.</abstract><pub>American Chemical Society</pub><doi>10.1021/jp0701035</doi><tpages>8</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1932-7447
ispartof Journal of physical chemistry. C, 2007-05, Vol.111 (20), p.7422-7429
issn 1932-7447
1932-7455
language eng
recordid cdi_crossref_primary_10_1021_jp0701035
source American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)
title Structure and Morphology of Hydroxylated Amorphous Alumina Surfaces
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-27T08%3A30%3A14IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-acs_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Structure%20and%20Morphology%20of%20Hydroxylated%20Amorphous%20Alumina%20Surfaces&rft.jtitle=Journal%20of%20physical%20chemistry.%20C&rft.au=Adiga,%20S.%20P&rft.date=2007-05-24&rft.volume=111&rft.issue=20&rft.spage=7422&rft.epage=7429&rft.pages=7422-7429&rft.issn=1932-7447&rft.eissn=1932-7455&rft_id=info:doi/10.1021/jp0701035&rft_dat=%3Cacs_cross%3Ee40687239%3C/acs_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-a323t-ed78e48b1a01cc022973c44b8ef8af175e75468f89aa415f7d2ea39d3f487b7e3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true