Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional
We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange ( α ) included in the hybrid functional and the range-separation parameter...
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| Veröffentlicht in: | The Journal of chemical physics 2017-07, Vol.147 (4), p.044301-044301 |
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| container_issue | 4 |
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| container_title | The Journal of chemical physics |
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| creator | Brumboiu, Iulia Emilia Prokopiou, Georgia Kronik, Leeor Brena, Barbara |
| description | We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (
α
) included in the hybrid functional and the range-separation parameter (
γ
), with two strategies employed for finding the optimal
γ
for each
α
. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned
γ
, determined for the optimal value of
α
=
0.1
, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data. |
| doi_str_mv | 10.1063/1.4993623 |
| format | Article |
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α
) included in the hybrid functional and the range-separation parameter (
γ
), with two strategies employed for finding the optimal
γ
for each
α
. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned
γ
, determined for the optimal value of
α
=
0.1
, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.</description><identifier>ISSN: 0021-9606</identifier><identifier>ISSN: 1089-7690</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.4993623</identifier><identifier>PMID: 28764387</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Cobalt ; Electron spectroscopy ; Electronic structure ; Magnetic properties ; Mathematical analysis ; Nitrogen compounds ; Optimization ; Parameters ; Photoelectron spectroscopy ; Physics ; Separation ; Tuning</subject><ispartof>The Journal of chemical physics, 2017-07, Vol.147 (4), p.044301-044301</ispartof><rights>Author(s)</rights><rights>2017 Author(s). Published by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c489t-bb59bf2bb8eebd9fb85e51fa706ffd47deb8297abe26484475bfe8b5a84dcc3a3</citedby><cites>FETCH-LOGICAL-c489t-bb59bf2bb8eebd9fb85e51fa706ffd47deb8297abe26484475bfe8b5a84dcc3a3</cites><orcidid>0000-0003-4715-3234 ; 0000-0003-1671-8298 ; 0000000347153234 ; 0000000316718298</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jcp/article-lookup/doi/10.1063/1.4993623$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>230,314,780,784,794,885,4512,27924,27925,76384</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/28764387$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-212279$$DView record from Swedish Publication Index$$Hfree_for_read</backlink><backlink>$$Uhttps://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-333518$$DView record from Swedish Publication Index$$Hfree_for_read</backlink></links><search><creatorcontrib>Brumboiu, Iulia Emilia</creatorcontrib><creatorcontrib>Prokopiou, Georgia</creatorcontrib><creatorcontrib>Kronik, Leeor</creatorcontrib><creatorcontrib>Brena, Barbara</creatorcontrib><title>Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (
α
) included in the hybrid functional and the range-separation parameter (
γ
), with two strategies employed for finding the optimal
γ
for each
α
. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned
γ
, determined for the optimal value of
α
=
0.1
, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.</description><subject>Cobalt</subject><subject>Electron spectroscopy</subject><subject>Electronic structure</subject><subject>Magnetic properties</subject><subject>Mathematical analysis</subject><subject>Nitrogen compounds</subject><subject>Optimization</subject><subject>Parameters</subject><subject>Photoelectron spectroscopy</subject><subject>Physics</subject><subject>Separation</subject><subject>Tuning</subject><issn>0021-9606</issn><issn>1089-7690</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNqF0cuKFDEUBuAgitOOLnwBCbhRscYklaoky2G8woAbnW1IUifTNaaTMhek395qup2FC12FAx8_J-dH6DklF5SM_Tt6wZXqR9Y_QBtKpOrEqMhDtCGE0U6NZDxDT0q5I4RQwfhjdMakGHkvxQalGxMgOsAQwNWc4uxwqbm52jLg5LFL1oSKl23dmpDc3sQ5AvY57bCJOC113pkQ9ri2CBPOJt5CV2Ax2dR13u5tnifsW3R1TtGEp-iRN6HAs9N7jr5__PDt6nN3_fXTl6vL685xqWpn7aCsZ9ZKADspb-UAA_VGkNH7iYsJrGRKGAts5JJzMVgP0g5G8sm53vTn6O0xt_yCpVm95HXPvNfJzPr9fHOpU77Vrem-7wcqV979n_-oW80oY0Kt_tXRLzn9bFCq3s3FQQgmQmpFU8WGgXKqxpW-_IvepZbXU5Q1jI5Eyl4cFnh9VC6nUjL4-xUo0YeSNdWnklf74pTY7A6me_mn1RW8Of3GzdUcDv-PtN-GK7Hk</recordid><startdate>20170728</startdate><enddate>20170728</enddate><creator>Brumboiu, Iulia Emilia</creator><creator>Prokopiou, Georgia</creator><creator>Kronik, Leeor</creator><creator>Brena, Barbara</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><scope>ADTPV</scope><scope>AOWAS</scope><scope>D8V</scope><scope>DF2</scope><orcidid>https://orcid.org/0000-0003-4715-3234</orcidid><orcidid>https://orcid.org/0000-0003-1671-8298</orcidid><orcidid>https://orcid.org/0000000347153234</orcidid><orcidid>https://orcid.org/0000000316718298</orcidid></search><sort><creationdate>20170728</creationdate><title>Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional</title><author>Brumboiu, Iulia Emilia ; Prokopiou, Georgia ; Kronik, Leeor ; Brena, Barbara</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c489t-bb59bf2bb8eebd9fb85e51fa706ffd47deb8297abe26484475bfe8b5a84dcc3a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Cobalt</topic><topic>Electron spectroscopy</topic><topic>Electronic structure</topic><topic>Magnetic properties</topic><topic>Mathematical analysis</topic><topic>Nitrogen compounds</topic><topic>Optimization</topic><topic>Parameters</topic><topic>Photoelectron spectroscopy</topic><topic>Physics</topic><topic>Separation</topic><topic>Tuning</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Brumboiu, Iulia Emilia</creatorcontrib><creatorcontrib>Prokopiou, Georgia</creatorcontrib><creatorcontrib>Kronik, Leeor</creatorcontrib><creatorcontrib>Brena, Barbara</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><collection>SwePub</collection><collection>SwePub Articles</collection><collection>SWEPUB Kungliga Tekniska Högskolan</collection><collection>SWEPUB Uppsala universitet</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Brumboiu, Iulia Emilia</au><au>Prokopiou, Georgia</au><au>Kronik, Leeor</au><au>Brena, Barbara</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2017-07-28</date><risdate>2017</risdate><volume>147</volume><issue>4</issue><spage>044301</spage><epage>044301</epage><pages>044301-044301</pages><issn>0021-9606</issn><issn>1089-7690</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (
α
) included in the hybrid functional and the range-separation parameter (
γ
), with two strategies employed for finding the optimal
γ
for each
α
. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned
γ
, determined for the optimal value of
α
=
0.1
, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>28764387</pmid><doi>10.1063/1.4993623</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0003-4715-3234</orcidid><orcidid>https://orcid.org/0000-0003-1671-8298</orcidid><orcidid>https://orcid.org/0000000347153234</orcidid><orcidid>https://orcid.org/0000000316718298</orcidid></addata></record> |
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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Cobalt Electron spectroscopy Electronic structure Magnetic properties Mathematical analysis Nitrogen compounds Optimization Parameters Photoelectron spectroscopy Physics Separation Tuning |
| title | Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional |
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