Effects of multi-atom doping into Pt13 cluster using Ab initio method
This article mainly intended to investigate the structural and electronic properties of Pt 13 cluster with two atoms doped M (Ag, Ir, and Pd) within the framework of the density functional theory. The plane wave and DoS methods along with spin-polarized exchange–correlation functionals have been use...
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| Veröffentlicht in: | Theoretical chemistry accounts 2022-10, Vol.141 (10), Article 52 |
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| creator | Arunachalam, B. Manavalan, R. Gopalakrishnan, N. |
| description | This article mainly intended to investigate the structural and electronic properties of Pt
13
cluster with two atoms doped M (Ag, Ir, and Pd) within the framework of the density functional theory. The plane wave and DoS methods along with spin-polarized exchange–correlation functionals have been used to study the isomers of Pt
11
M
2
-doped clusters mainly to categorize the lowest energy structures. This work is mainly to analyze the advantage/impact on two atoms doping over the single-atom doping. This work also discusses study on placing two doping atoms at adjacent and opposite positions. In addition to this, the atom clusters stability has been examined based on the total energy and binding energy calculations. The comparative analysis of Pt
11
M
2
isomer reveals that adjacent doping positions show the lowest energy than opposite positions. Further study of Bader charge analysis of Pt
11
M
2
cluster indicates charge transfer within the atomic structure ranging from − 1.37 to + 1.17e. Overall, this article outlines the significance of placing the atoms at strategic places of the adjacent site and opposite site of Pt
11
M
2
cluster as well as in obtaining the lowest energy structure. |
| doi_str_mv | 10.1007/s00214-022-02908-3 |
| format | Article |
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13
cluster with two atoms doped M (Ag, Ir, and Pd) within the framework of the density functional theory. The plane wave and DoS methods along with spin-polarized exchange–correlation functionals have been used to study the isomers of Pt
11
M
2
-doped clusters mainly to categorize the lowest energy structures. This work is mainly to analyze the advantage/impact on two atoms doping over the single-atom doping. This work also discusses study on placing two doping atoms at adjacent and opposite positions. In addition to this, the atom clusters stability has been examined based on the total energy and binding energy calculations. The comparative analysis of Pt
11
M
2
isomer reveals that adjacent doping positions show the lowest energy than opposite positions. Further study of Bader charge analysis of Pt
11
M
2
cluster indicates charge transfer within the atomic structure ranging from − 1.37 to + 1.17e. Overall, this article outlines the significance of placing the atoms at strategic places of the adjacent site and opposite site of Pt
11
M
2
cluster as well as in obtaining the lowest energy structure.</description><identifier>ISSN: 1432-881X</identifier><identifier>EISSN: 1432-2234</identifier><identifier>DOI: 10.1007/s00214-022-02908-3</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Atomic structure ; Atomic/Molecular Structure and Spectra ; Charge transfer ; Chemistry ; Chemistry and Materials Science ; Clusters ; Density functional theory ; Density of states ; Doping ; Electronic properties ; Impact analysis ; Inorganic Chemistry ; Isomers ; Organic Chemistry ; Palladium ; Physical Chemistry ; Plane waves ; Silver ; Theoretical and Computational Chemistry</subject><ispartof>Theoretical chemistry accounts, 2022-10, Vol.141 (10), Article 52</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c1853-819edeef9a12c5d01968ea1c4bf105cc6975504b6a46e284ed37ad601b8fc25d3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00214-022-02908-3$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00214-022-02908-3$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Arunachalam, B.</creatorcontrib><creatorcontrib>Manavalan, R.</creatorcontrib><creatorcontrib>Gopalakrishnan, N.</creatorcontrib><title>Effects of multi-atom doping into Pt13 cluster using Ab initio method</title><title>Theoretical chemistry accounts</title><addtitle>Theor Chem Acc</addtitle><description>This article mainly intended to investigate the structural and electronic properties of Pt
13
cluster with two atoms doped M (Ag, Ir, and Pd) within the framework of the density functional theory. The plane wave and DoS methods along with spin-polarized exchange–correlation functionals have been used to study the isomers of Pt
11
M
2
-doped clusters mainly to categorize the lowest energy structures. This work is mainly to analyze the advantage/impact on two atoms doping over the single-atom doping. This work also discusses study on placing two doping atoms at adjacent and opposite positions. In addition to this, the atom clusters stability has been examined based on the total energy and binding energy calculations. The comparative analysis of Pt
11
M
2
isomer reveals that adjacent doping positions show the lowest energy than opposite positions. Further study of Bader charge analysis of Pt
11
M
2
cluster indicates charge transfer within the atomic structure ranging from − 1.37 to + 1.17e. Overall, this article outlines the significance of placing the atoms at strategic places of the adjacent site and opposite site of Pt
11
M
2
cluster as well as in obtaining the lowest energy structure.</description><subject>Atomic structure</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Charge transfer</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Clusters</subject><subject>Density functional theory</subject><subject>Density of states</subject><subject>Doping</subject><subject>Electronic properties</subject><subject>Impact analysis</subject><subject>Inorganic Chemistry</subject><subject>Isomers</subject><subject>Organic Chemistry</subject><subject>Palladium</subject><subject>Physical Chemistry</subject><subject>Plane waves</subject><subject>Silver</subject><subject>Theoretical and Computational Chemistry</subject><issn>1432-881X</issn><issn>1432-2234</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp9kE9LAzEQxYMoWKtfwFPA82om2exmj6VUKxT0oOAtZPOnbuluapI9-O1N3YI3D8MMM7_3Bh5Ct0DugZD6IRJCoSwIpbkaIgp2hmZQMlpQysrz0ywEfFyiqxh3JPOU1zO0WjlndYrYO9yP-9QVKvkeG3_ohi3uhuTxawKG9X6MyQY8xuN-0eZTlzqPe5s-vblGF07to7059Tl6f1y9LdfF5uXpebnYFBoEZ4WAxhprXaOAam4INJWwCnTZOiBc66qpOSdlW6myslSU1rBamYpAK5ym3LA5upt8D8F_jTYmufNjGPJLSWugvGJV3WSKTpQOPsZgnTyErlfhWwKRx7jkFJfMGcjfuCTLIjaJYoaHrQ1_1v-ofgCEu2wV</recordid><startdate>20221001</startdate><enddate>20221001</enddate><creator>Arunachalam, B.</creator><creator>Manavalan, R.</creator><creator>Gopalakrishnan, N.</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20221001</creationdate><title>Effects of multi-atom doping into Pt13 cluster using Ab initio method</title><author>Arunachalam, B. ; Manavalan, R. ; Gopalakrishnan, N.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c1853-819edeef9a12c5d01968ea1c4bf105cc6975504b6a46e284ed37ad601b8fc25d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Atomic structure</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Charge transfer</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Clusters</topic><topic>Density functional theory</topic><topic>Density of states</topic><topic>Doping</topic><topic>Electronic properties</topic><topic>Impact analysis</topic><topic>Inorganic Chemistry</topic><topic>Isomers</topic><topic>Organic Chemistry</topic><topic>Palladium</topic><topic>Physical Chemistry</topic><topic>Plane waves</topic><topic>Silver</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Arunachalam, B.</creatorcontrib><creatorcontrib>Manavalan, R.</creatorcontrib><creatorcontrib>Gopalakrishnan, N.</creatorcontrib><collection>CrossRef</collection><jtitle>Theoretical chemistry accounts</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Arunachalam, B.</au><au>Manavalan, R.</au><au>Gopalakrishnan, N.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effects of multi-atom doping into Pt13 cluster using Ab initio method</atitle><jtitle>Theoretical chemistry accounts</jtitle><stitle>Theor Chem Acc</stitle><date>2022-10-01</date><risdate>2022</risdate><volume>141</volume><issue>10</issue><artnum>52</artnum><issn>1432-881X</issn><eissn>1432-2234</eissn><abstract>This article mainly intended to investigate the structural and electronic properties of Pt
13
cluster with two atoms doped M (Ag, Ir, and Pd) within the framework of the density functional theory. The plane wave and DoS methods along with spin-polarized exchange–correlation functionals have been used to study the isomers of Pt
11
M
2
-doped clusters mainly to categorize the lowest energy structures. This work is mainly to analyze the advantage/impact on two atoms doping over the single-atom doping. This work also discusses study on placing two doping atoms at adjacent and opposite positions. In addition to this, the atom clusters stability has been examined based on the total energy and binding energy calculations. The comparative analysis of Pt
11
M
2
isomer reveals that adjacent doping positions show the lowest energy than opposite positions. Further study of Bader charge analysis of Pt
11
M
2
cluster indicates charge transfer within the atomic structure ranging from − 1.37 to + 1.17e. Overall, this article outlines the significance of placing the atoms at strategic places of the adjacent site and opposite site of Pt
11
M
2
cluster as well as in obtaining the lowest energy structure.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00214-022-02908-3</doi></addata></record> |
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| subjects | Atomic structure Atomic/Molecular Structure and Spectra Charge transfer Chemistry Chemistry and Materials Science Clusters Density functional theory Density of states Doping Electronic properties Impact analysis Inorganic Chemistry Isomers Organic Chemistry Palladium Physical Chemistry Plane waves Silver Theoretical and Computational Chemistry |
| title | Effects of multi-atom doping into Pt13 cluster using Ab initio method |
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