Geometric and electronic structures of pyrazine molecule chemisorbed on Si(100) surface by XPS and NEXAFS spectroscopy

The geometric and electronic structures of several possible adsorption configurations of the pyrazine (C4H4N2) molecule covalently attached to Si(100) surface, which is of vital importance in fabricating functional nano-devices, have been investigated using X-ray spectroscopies. The Carbon K-shell (...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Chinese journal of chemical physics 2020-08, Vol.33 (4), p.417-426
Hauptverfasser: Song, Xiu-neng, Ji, Huan-yu, Lin, Juan, Wang, Ruo-yu, Ma, Yong, Wang, Chuan-kui
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 426
container_issue 4
container_start_page 417
container_title Chinese journal of chemical physics
container_volume 33
creator Song, Xiu-neng
Ji, Huan-yu
Lin, Juan
Wang, Ruo-yu
Ma, Yong
Wang, Chuan-kui
description The geometric and electronic structures of several possible adsorption configurations of the pyrazine (C4H4N2) molecule covalently attached to Si(100) surface, which is of vital importance in fabricating functional nano-devices, have been investigated using X-ray spectroscopies. The Carbon K-shell (1s) X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of predicted adsorbed structures have been simulated by density functional theory with cluster model calculations. Both XPS and NEXAFS spectra demonstrate the structural dependence on different adsorption configurations. In contrast to the XPS spectra, it is found that the NEXAFS spectra exhibiting conspicuous dependence on the structures of all the studied pyrazine/Si(100) systems can be well utilized for structural identification. In addition, according to the classification of carbon atoms, the spectral components of carbon atoms in different chemical environments have been investigated in the NEXAFS spectra as well.
doi_str_mv 10.1063/1674-0068/cjcp1910180
format Article
fullrecord <record><control><sourceid>wanfang_jour_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1063_1674_0068_cjcp1910180</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><wanfj_id>hxwlxb202004006</wanfj_id><sourcerecordid>hxwlxb202004006</sourcerecordid><originalsourceid>FETCH-LOGICAL-c332t-91991116ef8ad81f10076a0c1e20cff77cc3ed211bed0d088a74f30051cb57723</originalsourceid><addsrcrecordid>eNqNkE9Lw0AQxRdRsFY_grA39RA7s_nbYym1CkWFKvQWNptdm5Jkw25iGz-921bEo6eZgffePH6EXCPcI0T-CKM48ACiZCQ2osExAiZwQgbMZ7HHWBCcksGv5pxcWLtxW4gAA_I5l7qSrSkE5XVOZSlFa3TtTtuaTrSdkZZqRZve8K-ilrTSTtKVkoq1rAqrTSZzqmu6LG5d4B21nVFcSJr1dPW6PIQ-z1aThyW1zSHbCt30l-RM8dLKq585JO8Ps7fpo7d4mT9NJwtP-D5rvTGOx4gYSZXwPEHlPsQRB4GSgVAqjoXwZc4QXQnIIUl4HCgfIESRhXHM_CG5OeZuea14_ZFudGdq9zFd77blLmPAAAJHwynDo1K4itZIlTamqLjpU4R0jzndI0z3CNM_mJ0vOvqsKFreFrr-p_EbD6qCfA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Geometric and electronic structures of pyrazine molecule chemisorbed on Si(100) surface by XPS and NEXAFS spectroscopy</title><source>Alma/SFX Local Collection</source><creator>Song, Xiu-neng ; Ji, Huan-yu ; Lin, Juan ; Wang, Ruo-yu ; Ma, Yong ; Wang, Chuan-kui</creator><creatorcontrib>Song, Xiu-neng ; Ji, Huan-yu ; Lin, Juan ; Wang, Ruo-yu ; Ma, Yong ; Wang, Chuan-kui</creatorcontrib><description>The geometric and electronic structures of several possible adsorption configurations of the pyrazine (C4H4N2) molecule covalently attached to Si(100) surface, which is of vital importance in fabricating functional nano-devices, have been investigated using X-ray spectroscopies. The Carbon K-shell (1s) X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of predicted adsorbed structures have been simulated by density functional theory with cluster model calculations. Both XPS and NEXAFS spectra demonstrate the structural dependence on different adsorption configurations. In contrast to the XPS spectra, it is found that the NEXAFS spectra exhibiting conspicuous dependence on the structures of all the studied pyrazine/Si(100) systems can be well utilized for structural identification. In addition, according to the classification of carbon atoms, the spectral components of carbon atoms in different chemical environments have been investigated in the NEXAFS spectra as well.</description><identifier>ISSN: 1674-0068</identifier><identifier>EISSN: 2327-2244</identifier><identifier>DOI: 10.1063/1674-0068/cjcp1910180</identifier><identifier>CODEN: CJCPA6</identifier><language>eng</language><publisher>School of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China</publisher><ispartof>Chinese journal of chemical physics, 2020-08, Vol.33 (4), p.417-426</ispartof><rights>Chinese Physical Society</rights><rights>Copyright © Wanfang Data Co. Ltd. All Rights Reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c332t-91991116ef8ad81f10076a0c1e20cff77cc3ed211bed0d088a74f30051cb57723</citedby><cites>FETCH-LOGICAL-c332t-91991116ef8ad81f10076a0c1e20cff77cc3ed211bed0d088a74f30051cb57723</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://www.wanfangdata.com.cn/images/PeriodicalImages/hxwlxb/hxwlxb.jpg</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Song, Xiu-neng</creatorcontrib><creatorcontrib>Ji, Huan-yu</creatorcontrib><creatorcontrib>Lin, Juan</creatorcontrib><creatorcontrib>Wang, Ruo-yu</creatorcontrib><creatorcontrib>Ma, Yong</creatorcontrib><creatorcontrib>Wang, Chuan-kui</creatorcontrib><title>Geometric and electronic structures of pyrazine molecule chemisorbed on Si(100) surface by XPS and NEXAFS spectroscopy</title><title>Chinese journal of chemical physics</title><description>The geometric and electronic structures of several possible adsorption configurations of the pyrazine (C4H4N2) molecule covalently attached to Si(100) surface, which is of vital importance in fabricating functional nano-devices, have been investigated using X-ray spectroscopies. The Carbon K-shell (1s) X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of predicted adsorbed structures have been simulated by density functional theory with cluster model calculations. Both XPS and NEXAFS spectra demonstrate the structural dependence on different adsorption configurations. In contrast to the XPS spectra, it is found that the NEXAFS spectra exhibiting conspicuous dependence on the structures of all the studied pyrazine/Si(100) systems can be well utilized for structural identification. In addition, according to the classification of carbon atoms, the spectral components of carbon atoms in different chemical environments have been investigated in the NEXAFS spectra as well.</description><issn>1674-0068</issn><issn>2327-2244</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNqNkE9Lw0AQxRdRsFY_grA39RA7s_nbYym1CkWFKvQWNptdm5Jkw25iGz-921bEo6eZgffePH6EXCPcI0T-CKM48ACiZCQ2osExAiZwQgbMZ7HHWBCcksGv5pxcWLtxW4gAA_I5l7qSrSkE5XVOZSlFa3TtTtuaTrSdkZZqRZve8K-ilrTSTtKVkoq1rAqrTSZzqmu6LG5d4B21nVFcSJr1dPW6PIQ-z1aThyW1zSHbCt30l-RM8dLKq585JO8Ps7fpo7d4mT9NJwtP-D5rvTGOx4gYSZXwPEHlPsQRB4GSgVAqjoXwZc4QXQnIIUl4HCgfIESRhXHM_CG5OeZuea14_ZFudGdq9zFd77blLmPAAAJHwynDo1K4itZIlTamqLjpU4R0jzndI0z3CNM_mJ0vOvqsKFreFrr-p_EbD6qCfA</recordid><startdate>20200801</startdate><enddate>20200801</enddate><creator>Song, Xiu-neng</creator><creator>Ji, Huan-yu</creator><creator>Lin, Juan</creator><creator>Wang, Ruo-yu</creator><creator>Ma, Yong</creator><creator>Wang, Chuan-kui</creator><general>School of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China</general><scope>AAYXX</scope><scope>CITATION</scope><scope>2B.</scope><scope>4A8</scope><scope>92I</scope><scope>93N</scope><scope>PSX</scope><scope>TCJ</scope></search><sort><creationdate>20200801</creationdate><title>Geometric and electronic structures of pyrazine molecule chemisorbed on Si(100) surface by XPS and NEXAFS spectroscopy</title><author>Song, Xiu-neng ; Ji, Huan-yu ; Lin, Juan ; Wang, Ruo-yu ; Ma, Yong ; Wang, Chuan-kui</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c332t-91991116ef8ad81f10076a0c1e20cff77cc3ed211bed0d088a74f30051cb57723</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Song, Xiu-neng</creatorcontrib><creatorcontrib>Ji, Huan-yu</creatorcontrib><creatorcontrib>Lin, Juan</creatorcontrib><creatorcontrib>Wang, Ruo-yu</creatorcontrib><creatorcontrib>Ma, Yong</creatorcontrib><creatorcontrib>Wang, Chuan-kui</creatorcontrib><collection>CrossRef</collection><collection>Wanfang Data Journals - Hong Kong</collection><collection>WANFANG Data Centre</collection><collection>Wanfang Data Journals</collection><collection>万方数据期刊 - 香港版</collection><collection>China Online Journals (COJ)</collection><collection>China Online Journals (COJ)</collection><jtitle>Chinese journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Song, Xiu-neng</au><au>Ji, Huan-yu</au><au>Lin, Juan</au><au>Wang, Ruo-yu</au><au>Ma, Yong</au><au>Wang, Chuan-kui</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Geometric and electronic structures of pyrazine molecule chemisorbed on Si(100) surface by XPS and NEXAFS spectroscopy</atitle><jtitle>Chinese journal of chemical physics</jtitle><date>2020-08-01</date><risdate>2020</risdate><volume>33</volume><issue>4</issue><spage>417</spage><epage>426</epage><pages>417-426</pages><issn>1674-0068</issn><eissn>2327-2244</eissn><coden>CJCPA6</coden><abstract>The geometric and electronic structures of several possible adsorption configurations of the pyrazine (C4H4N2) molecule covalently attached to Si(100) surface, which is of vital importance in fabricating functional nano-devices, have been investigated using X-ray spectroscopies. The Carbon K-shell (1s) X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of predicted adsorbed structures have been simulated by density functional theory with cluster model calculations. Both XPS and NEXAFS spectra demonstrate the structural dependence on different adsorption configurations. In contrast to the XPS spectra, it is found that the NEXAFS spectra exhibiting conspicuous dependence on the structures of all the studied pyrazine/Si(100) systems can be well utilized for structural identification. In addition, according to the classification of carbon atoms, the spectral components of carbon atoms in different chemical environments have been investigated in the NEXAFS spectra as well.</abstract><pub>School of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China</pub><doi>10.1063/1674-0068/cjcp1910180</doi><tpages>10</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1674-0068
ispartof Chinese journal of chemical physics, 2020-08, Vol.33 (4), p.417-426
issn 1674-0068
2327-2244
language eng
recordid cdi_crossref_primary_10_1063_1674_0068_cjcp1910180
source Alma/SFX Local Collection
title Geometric and electronic structures of pyrazine molecule chemisorbed on Si(100) surface by XPS and NEXAFS spectroscopy
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-28T10%3A13%3A47IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-wanfang_jour_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Geometric%20and%20electronic%20structures%20of%20pyrazine%20molecule%20chemisorbed%20on%20Si(100)%20surface%20by%20XPS%20and%20NEXAFS%20spectroscopy&rft.jtitle=Chinese%20journal%20of%20chemical%20physics&rft.au=Song,%20Xiu-neng&rft.date=2020-08-01&rft.volume=33&rft.issue=4&rft.spage=417&rft.epage=426&rft.pages=417-426&rft.issn=1674-0068&rft.eissn=2327-2244&rft.coden=CJCPA6&rft_id=info:doi/10.1063/1674-0068/cjcp1910180&rft_dat=%3Cwanfang_jour_cross%3Ehxwlxb202004006%3C/wanfang_jour_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rft_wanfj_id=hxwlxb202004006&rfr_iscdi=true