Spin–Orbit Coupling Effects in Au m Pt n Clusters (m + n = 4)
A study of Au m Pt n (m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried out. We employed the PW91 functional in conjunction with the all-electron TZ2P basis set. This paper offers a detailed an...
Gespeichert in:
| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2016-03, Vol.120 (10), p.1698-1705 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 1705 |
|---|---|
| container_issue | 10 |
| container_start_page | 1698 |
| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 120 |
| creator | Moreno, Norberto Ferraro, Franklin Flórez, Elizabeth Hadad, C. Z Restrepo, Albeiro |
| description | A study of Au m Pt n (m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried out. We employed the PW91 functional in conjunction with the all-electron TZ2P basis set. This paper offers a detailed analysis of the SO effects on the cluster geometries, on the LUMO–HOMO gap, on the charge distribution, and on the relative energies for each relativistic method. In general, SO coupling led to an energetic rearrangement of the species, to changes in geometries and structural preferences, to changes in the structural identity of the global minimum for the Au3Pt, AuPt3 and Pt4 cases, and to a reduction of relative energies among the clusters, an effect that appears stronger as the amount of Pt increases. |
| doi_str_mv | 10.1021/acs.jpca.5b11397 |
| format | Article |
| fullrecord | <record><control><sourceid>acs_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1021_acs_jpca_5b11397</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>a163558890</sourcerecordid><originalsourceid>FETCH-LOGICAL-a1257-c9d32fc147165d6944171d63acff3b65f81c7620cdcf4364903959a85b2fe1633</originalsourceid><addsrcrecordid>eNp1kEtLxDAUhYMoOI7uXWapaGtuXm0WIkMZHzAwgroOadpIh75I2oW7-Q_-Q3-JHWe2ru65nHMulw-hSyAxEAp3xoZ401sTixyAqeQIzUBQEgkK4njSJFWRkEydorMQNoQQYJTP0MNbX7U_2--1z6sBZ93Y11X7iZfOlXYIuGrxYsQNfh1wi7N6DEPpA75q8M2032N-fY5OnKlDeXGYc_TxuHzPnqPV-uklW6wiA1QkkVUFo84CT0CKQirOIYFCMmOdY7kULgWbSEpsYR1nkivClFAmFTl1JUjG5ojs71rfheBLp3tfNcZ_aSB6B0BPAPQOgD4AmCq3-8qf042-nR78P_4LDTtcNg</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Spin–Orbit Coupling Effects in Au m Pt n Clusters (m + n = 4)</title><source>American Chemical Society Journals</source><creator>Moreno, Norberto ; Ferraro, Franklin ; Flórez, Elizabeth ; Hadad, C. Z ; Restrepo, Albeiro</creator><creatorcontrib>Moreno, Norberto ; Ferraro, Franklin ; Flórez, Elizabeth ; Hadad, C. Z ; Restrepo, Albeiro</creatorcontrib><description>A study of Au m Pt n (m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried out. We employed the PW91 functional in conjunction with the all-electron TZ2P basis set. This paper offers a detailed analysis of the SO effects on the cluster geometries, on the LUMO–HOMO gap, on the charge distribution, and on the relative energies for each relativistic method. In general, SO coupling led to an energetic rearrangement of the species, to changes in geometries and structural preferences, to changes in the structural identity of the global minimum for the Au3Pt, AuPt3 and Pt4 cases, and to a reduction of relative energies among the clusters, an effect that appears stronger as the amount of Pt increases.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/acs.jpca.5b11397</identifier><language>eng</language><publisher>American Chemical Society</publisher><ispartof>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-03, Vol.120 (10), p.1698-1705</ispartof><rights>Copyright © 2016 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a1257-c9d32fc147165d6944171d63acff3b65f81c7620cdcf4364903959a85b2fe1633</citedby><cites>FETCH-LOGICAL-a1257-c9d32fc147165d6944171d63acff3b65f81c7620cdcf4364903959a85b2fe1633</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5b11397$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/acs.jpca.5b11397$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,780,784,2765,27076,27924,27925,56738,56788</link.rule.ids></links><search><creatorcontrib>Moreno, Norberto</creatorcontrib><creatorcontrib>Ferraro, Franklin</creatorcontrib><creatorcontrib>Flórez, Elizabeth</creatorcontrib><creatorcontrib>Hadad, C. Z</creatorcontrib><creatorcontrib>Restrepo, Albeiro</creatorcontrib><title>Spin–Orbit Coupling Effects in Au m Pt n Clusters (m + n = 4)</title><title>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>A study of Au m Pt n (m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried out. We employed the PW91 functional in conjunction with the all-electron TZ2P basis set. This paper offers a detailed analysis of the SO effects on the cluster geometries, on the LUMO–HOMO gap, on the charge distribution, and on the relative energies for each relativistic method. In general, SO coupling led to an energetic rearrangement of the species, to changes in geometries and structural preferences, to changes in the structural identity of the global minimum for the Au3Pt, AuPt3 and Pt4 cases, and to a reduction of relative energies among the clusters, an effect that appears stronger as the amount of Pt increases.</description><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNp1kEtLxDAUhYMoOI7uXWapaGtuXm0WIkMZHzAwgroOadpIh75I2oW7-Q_-Q3-JHWe2ru65nHMulw-hSyAxEAp3xoZ401sTixyAqeQIzUBQEgkK4njSJFWRkEydorMQNoQQYJTP0MNbX7U_2--1z6sBZ93Y11X7iZfOlXYIuGrxYsQNfh1wi7N6DEPpA75q8M2032N-fY5OnKlDeXGYc_TxuHzPnqPV-uklW6wiA1QkkVUFo84CT0CKQirOIYFCMmOdY7kULgWbSEpsYR1nkivClFAmFTl1JUjG5ojs71rfheBLp3tfNcZ_aSB6B0BPAPQOgD4AmCq3-8qf042-nR78P_4LDTtcNg</recordid><startdate>20160317</startdate><enddate>20160317</enddate><creator>Moreno, Norberto</creator><creator>Ferraro, Franklin</creator><creator>Flórez, Elizabeth</creator><creator>Hadad, C. Z</creator><creator>Restrepo, Albeiro</creator><general>American Chemical Society</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20160317</creationdate><title>Spin–Orbit Coupling Effects in Au m Pt n Clusters (m + n = 4)</title><author>Moreno, Norberto ; Ferraro, Franklin ; Flórez, Elizabeth ; Hadad, C. Z ; Restrepo, Albeiro</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a1257-c9d32fc147165d6944171d63acff3b65f81c7620cdcf4364903959a85b2fe1633</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Moreno, Norberto</creatorcontrib><creatorcontrib>Ferraro, Franklin</creatorcontrib><creatorcontrib>Flórez, Elizabeth</creatorcontrib><creatorcontrib>Hadad, C. Z</creatorcontrib><creatorcontrib>Restrepo, Albeiro</creatorcontrib><collection>CrossRef</collection><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Moreno, Norberto</au><au>Ferraro, Franklin</au><au>Flórez, Elizabeth</au><au>Hadad, C. Z</au><au>Restrepo, Albeiro</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Spin–Orbit Coupling Effects in Au m Pt n Clusters (m + n = 4)</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2016-03-17</date><risdate>2016</risdate><volume>120</volume><issue>10</issue><spage>1698</spage><epage>1705</epage><pages>1698-1705</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>A study of Au m Pt n (m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried out. We employed the PW91 functional in conjunction with the all-electron TZ2P basis set. This paper offers a detailed analysis of the SO effects on the cluster geometries, on the LUMO–HOMO gap, on the charge distribution, and on the relative energies for each relativistic method. In general, SO coupling led to an energetic rearrangement of the species, to changes in geometries and structural preferences, to changes in the structural identity of the global minimum for the Au3Pt, AuPt3 and Pt4 cases, and to a reduction of relative energies among the clusters, an effect that appears stronger as the amount of Pt increases.</abstract><pub>American Chemical Society</pub><doi>10.1021/acs.jpca.5b11397</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1089-5639 |
| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-03, Vol.120 (10), p.1698-1705 |
| issn | 1089-5639 1520-5215 |
| language | eng |
| recordid | cdi_crossref_primary_10_1021_acs_jpca_5b11397 |
| source | American Chemical Society Journals |
| title | Spin–Orbit Coupling Effects in Au m Pt n Clusters (m + n = 4) |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-20T13%3A21%3A19IST&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=Spin%E2%80%93Orbit%20Coupling%20Effects%20in%20Au%20m%20Pt%20n%20Clusters%20(m%20+%20n%20=%204)&rft.jtitle=The%20journal%20of%20physical%20chemistry.%20A,%20Molecules,%20spectroscopy,%20kinetics,%20environment,%20&%20general%20theory&rft.au=Moreno,%20Norberto&rft.date=2016-03-17&rft.volume=120&rft.issue=10&rft.spage=1698&rft.epage=1705&rft.pages=1698-1705&rft.issn=1089-5639&rft.eissn=1520-5215&rft_id=info:doi/10.1021/acs.jpca.5b11397&rft_dat=%3Cacs_cross%3Ea163558890%3C/acs_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/&rfr_iscdi=true |