DFT and TDDFT calculation of lead chalcogenide clusters up to (PbX)$_{32}
A series of the lead chalcogenide clusters PbnXn (X=S,Se; n=4,8,16,32) with structures as fragments of the bulk crystalline lattice are calculated at DFT level with B3LYP functional and ECP basis set. Optical absorption spectra are simulated through the TDDFT method. The results are in consistence w...
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| creator | Gurin, Valerij S |
| description | A series of the lead chalcogenide clusters PbnXn (X=S,Se; n=4,8,16,32) with
structures as fragments of the bulk crystalline lattice are calculated at DFT
level with B3LYP functional and ECP basis set. Optical absorption spectra are
simulated through the TDDFT method. The results are in consistence with
experimental data PbS and PbSe for magic size clusters of this size range. |
| doi_str_mv | 10.48550/arxiv.1812.00787 |
| format | Article |
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structures as fragments of the bulk crystalline lattice are calculated at DFT
level with B3LYP functional and ECP basis set. Optical absorption spectra are
simulated through the TDDFT method. The results are in consistence with
experimental data PbS and PbSe for magic size clusters of this size range.</description><identifier>DOI: 10.48550/arxiv.1812.00787</identifier><language>eng</language><subject>Physics - Atomic and Molecular Clusters ; Physics - Mesoscale and Nanoscale Physics</subject><creationdate>2018-11</creationdate><rights>http://arxiv.org/licenses/nonexclusive-distrib/1.0</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>228,230,780,885</link.rule.ids><linktorsrc>$$Uhttps://arxiv.org/abs/1812.00787$$EView_record_in_Cornell_University$$FView_record_in_$$GCornell_University$$Hfree_for_read</linktorsrc><backlink>$$Uhttps://doi.org/10.48550/arXiv.1812.00787$$DView paper in arXiv$$Hfree_for_read</backlink></links><search><creatorcontrib>Gurin, Valerij S</creatorcontrib><title>DFT and TDDFT calculation of lead chalcogenide clusters up to (PbX)$_{32}</title><description>A series of the lead chalcogenide clusters PbnXn (X=S,Se; n=4,8,16,32) with
structures as fragments of the bulk crystalline lattice are calculated at DFT
level with B3LYP functional and ECP basis set. Optical absorption spectra are
simulated through the TDDFT method. The results are in consistence with
experimental data PbS and PbSe for magic size clusters of this size range.</description><subject>Physics - Atomic and Molecular Clusters</subject><subject>Physics - Mesoscale and Nanoscale Physics</subject><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><sourceid>GOX</sourceid><recordid>eNotjztLA0EUhaexkMQfYJUpLGKxm3nszJ2UkpgYCJhiC7vlzksXxt2wD1HE_24Src7hfHDgI-SWs7wwSrEFdp_1R84NFzljYOCa7NabkmLjabk-N4fJjQmHum1oG2kK6Kl7O43ta2hqH6hLYz-ErqfjkQ4tnR_sy_1d9S3Fz5RcRUx9uPnPCSk3j-XqKds_b3erh32GGiBT1gRjIWJQvNA8MgHSWG9F8MabQoGPkgsJKHUEt4wAAbjQ8USZXkohJ2T2d3txqY5d_Y7dV3V2qi5O8heIskTX</recordid><startdate>20181130</startdate><enddate>20181130</enddate><creator>Gurin, Valerij S</creator><scope>GOX</scope></search><sort><creationdate>20181130</creationdate><title>DFT and TDDFT calculation of lead chalcogenide clusters up to (PbX)$_{32}</title><author>Gurin, Valerij S</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a677-5b8e8b7fae51461f02738bdb2ed8d8457df31237a36f7c9f77e7126fd8d069323</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Physics - Atomic and Molecular Clusters</topic><topic>Physics - Mesoscale and Nanoscale Physics</topic><toplevel>online_resources</toplevel><creatorcontrib>Gurin, Valerij S</creatorcontrib><collection>arXiv.org</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>Gurin, Valerij S</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>DFT and TDDFT calculation of lead chalcogenide clusters up to (PbX)$_{32}</atitle><date>2018-11-30</date><risdate>2018</risdate><abstract>A series of the lead chalcogenide clusters PbnXn (X=S,Se; n=4,8,16,32) with
structures as fragments of the bulk crystalline lattice are calculated at DFT
level with B3LYP functional and ECP basis set. Optical absorption spectra are
simulated through the TDDFT method. The results are in consistence with
experimental data PbS and PbSe for magic size clusters of this size range.</abstract><doi>10.48550/arxiv.1812.00787</doi><oa>free_for_read</oa></addata></record> |
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| identifier | DOI: 10.48550/arxiv.1812.00787 |
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| subjects | Physics - Atomic and Molecular Clusters Physics - Mesoscale and Nanoscale Physics |
| title | DFT and TDDFT calculation of lead chalcogenide clusters up to (PbX)$_{32} |
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