Theoretical study of geometry and electronic properties of medium-sized doped clusters KBn (n = 2 − 12)
In this study, we employed the CALYPSO software in conjunction with DFT calculations to investigate KB n (n = 2 − 12) clusters and determine their ground state structures. Through structural and stability analyses, we elucidated the structural evolution patterns of KB n (n = 2 − 12) clusters; notabl...
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| Veröffentlicht in: | European physical journal plus 2025-01, Vol.140 (1), p.34, Article 34 |
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| creator | Zhou, DeHui Hu, YanFei Huang, TengXin Wang, Qian Tan, ZhiWei Yuan, YuQuan Qin, HanZhe |
| description | In this study, we employed the CALYPSO software in conjunction with DFT calculations to investigate KB
n
(n = 2 − 12) clusters and determine their ground state structures. Through structural and stability analyses, we elucidated the structural evolution patterns of KB
n
(n = 2 − 12) clusters; notably, we identified two clusters, KB
7
and KB
9
, which exhibit similar structures characterized by planar molecular wheel configurations of the boron framework, albeit with differences in stability. Additionally, charge transfer analysis of each ground state structure revealed that the position of the doped K atom significantly influences the bonding characteristics within the cluster. Further examination of the bonding characteristics of the KB
7
and KB
9
clusters showed substantial contributions from the B-2s, B-2p, K-4s, and K-5s orbitals. In both KB
7
and KB
9
clusters, there is a strong interaction between K and B atoms, leading to the formation of robust K–B and B–B covalent bonds. Ultimately, the interaction region indicator method indicates that, in the KB
7
and KB
9
clusters, there are not only chemical bonds between B atoms, but also significant weak interactions. |
| doi_str_mv | 10.1140/epjp/s13360-025-05992-z |
| format | Article |
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n
(n = 2 − 12) clusters and determine their ground state structures. Through structural and stability analyses, we elucidated the structural evolution patterns of KB
n
(n = 2 − 12) clusters; notably, we identified two clusters, KB
7
and KB
9
, which exhibit similar structures characterized by planar molecular wheel configurations of the boron framework, albeit with differences in stability. Additionally, charge transfer analysis of each ground state structure revealed that the position of the doped K atom significantly influences the bonding characteristics within the cluster. Further examination of the bonding characteristics of the KB
7
and KB
9
clusters showed substantial contributions from the B-2s, B-2p, K-4s, and K-5s orbitals. In both KB
7
and KB
9
clusters, there is a strong interaction between K and B atoms, leading to the formation of robust K–B and B–B covalent bonds. Ultimately, the interaction region indicator method indicates that, in the KB
7
and KB
9
clusters, there are not only chemical bonds between B atoms, but also significant weak interactions.</description><identifier>ISSN: 2190-5444</identifier><identifier>EISSN: 2190-5444</identifier><identifier>DOI: 10.1140/epjp/s13360-025-05992-z</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Applied and Technical Physics ; Atomic ; Boron ; Calypso ; Charge transfer ; Chemical bonds ; Cluster analysis ; Complex Systems ; Condensed Matter Physics ; Covalent bonds ; Ground state ; Mathematical and Computational Physics ; Metals ; Molecular ; Neutrons ; Nitrogen ; Optical and Plasma Physics ; Physics ; Physics and Astronomy ; Regular Article ; Research methodology ; Software packages ; Stability analysis ; Structural stability ; Symmetry ; Theoretical</subject><ispartof>European physical journal plus, 2025-01, Vol.140 (1), p.34, Article 34</ispartof><rights>The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025 Springer Nature or its licensor (e.g. a society or other partner) 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><rights>Copyright Springer Nature B.V. Jan 2025</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c1617-9c464cae9dea73b12547f6befe4661dcfbba5bb156b76cf98e2feb65f70087733</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1140/epjp/s13360-025-05992-z$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1140/epjp/s13360-025-05992-z$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Zhou, DeHui</creatorcontrib><creatorcontrib>Hu, YanFei</creatorcontrib><creatorcontrib>Huang, TengXin</creatorcontrib><creatorcontrib>Wang, Qian</creatorcontrib><creatorcontrib>Tan, ZhiWei</creatorcontrib><creatorcontrib>Yuan, YuQuan</creatorcontrib><creatorcontrib>Qin, HanZhe</creatorcontrib><title>Theoretical study of geometry and electronic properties of medium-sized doped clusters KBn (n = 2 − 12)</title><title>European physical journal plus</title><addtitle>Eur. Phys. J. Plus</addtitle><description>In this study, we employed the CALYPSO software in conjunction with DFT calculations to investigate KB
n
(n = 2 − 12) clusters and determine their ground state structures. Through structural and stability analyses, we elucidated the structural evolution patterns of KB
n
(n = 2 − 12) clusters; notably, we identified two clusters, KB
7
and KB
9
, which exhibit similar structures characterized by planar molecular wheel configurations of the boron framework, albeit with differences in stability. Additionally, charge transfer analysis of each ground state structure revealed that the position of the doped K atom significantly influences the bonding characteristics within the cluster. Further examination of the bonding characteristics of the KB
7
and KB
9
clusters showed substantial contributions from the B-2s, B-2p, K-4s, and K-5s orbitals. In both KB
7
and KB
9
clusters, there is a strong interaction between K and B atoms, leading to the formation of robust K–B and B–B covalent bonds. Ultimately, the interaction region indicator method indicates that, in the KB
7
and KB
9
clusters, there are not only chemical bonds between B atoms, but also significant weak interactions.</description><subject>Applied and Technical Physics</subject><subject>Atomic</subject><subject>Boron</subject><subject>Calypso</subject><subject>Charge transfer</subject><subject>Chemical bonds</subject><subject>Cluster analysis</subject><subject>Complex Systems</subject><subject>Condensed Matter Physics</subject><subject>Covalent bonds</subject><subject>Ground state</subject><subject>Mathematical and Computational Physics</subject><subject>Metals</subject><subject>Molecular</subject><subject>Neutrons</subject><subject>Nitrogen</subject><subject>Optical and Plasma Physics</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Regular Article</subject><subject>Research methodology</subject><subject>Software packages</subject><subject>Stability analysis</subject><subject>Structural stability</subject><subject>Symmetry</subject><subject>Theoretical</subject><issn>2190-5444</issn><issn>2190-5444</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2025</creationdate><recordtype>article</recordtype><recordid>eNqFkL1OwzAUhSMEElXpM2CJBYZQO_FPPDBAxZ-oxFJmK3GuS6o0Se1kaCdGWHnEPgkOQYKNK917LfmcY-sLglOCLwmheArNqpk6EscchzhiIWZSRuHuIBhFROKQUUoP_5yPg4lzK-yLSkIlHQWbxSvUFtpCpyVybZdvUW3QEuo1tHaL0ipHUIJubV0VGjW2bsC2BbhetYa86NahK3aQo9zf5EiXnWvBOvR0U6Hzav_2ceU78r1___STRBcnwZFJSweTnz0OXu5uF7OHcP58_zi7noeacCJCqSmnOgWZQyrijESMCsMzMEA5J7k2WZayLCOMZ4JrIxOIDGScGYFxIkQcj4OzIdd_etOBa9Wq7mzln1QxYSwRseS9SgwqbWvnLBjV2GKd2q0iWPWIVY9YDYiVR6y-EauddyaD03lHtQT7m_-f9QuRaIjC</recordid><startdate>20250115</startdate><enddate>20250115</enddate><creator>Zhou, DeHui</creator><creator>Hu, YanFei</creator><creator>Huang, TengXin</creator><creator>Wang, Qian</creator><creator>Tan, ZhiWei</creator><creator>Yuan, YuQuan</creator><creator>Qin, HanZhe</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20250115</creationdate><title>Theoretical study of geometry and electronic properties of medium-sized doped clusters KBn (n = 2 − 12)</title><author>Zhou, DeHui ; Hu, YanFei ; Huang, TengXin ; Wang, Qian ; Tan, ZhiWei ; Yuan, YuQuan ; Qin, HanZhe</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c1617-9c464cae9dea73b12547f6befe4661dcfbba5bb156b76cf98e2feb65f70087733</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2025</creationdate><topic>Applied and Technical Physics</topic><topic>Atomic</topic><topic>Boron</topic><topic>Calypso</topic><topic>Charge transfer</topic><topic>Chemical bonds</topic><topic>Cluster analysis</topic><topic>Complex Systems</topic><topic>Condensed Matter Physics</topic><topic>Covalent bonds</topic><topic>Ground state</topic><topic>Mathematical and Computational Physics</topic><topic>Metals</topic><topic>Molecular</topic><topic>Neutrons</topic><topic>Nitrogen</topic><topic>Optical and Plasma Physics</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Regular Article</topic><topic>Research methodology</topic><topic>Software packages</topic><topic>Stability analysis</topic><topic>Structural stability</topic><topic>Symmetry</topic><topic>Theoretical</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhou, DeHui</creatorcontrib><creatorcontrib>Hu, YanFei</creatorcontrib><creatorcontrib>Huang, TengXin</creatorcontrib><creatorcontrib>Wang, Qian</creatorcontrib><creatorcontrib>Tan, ZhiWei</creatorcontrib><creatorcontrib>Yuan, YuQuan</creatorcontrib><creatorcontrib>Qin, HanZhe</creatorcontrib><collection>CrossRef</collection><jtitle>European physical journal plus</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhou, DeHui</au><au>Hu, YanFei</au><au>Huang, TengXin</au><au>Wang, Qian</au><au>Tan, ZhiWei</au><au>Yuan, YuQuan</au><au>Qin, HanZhe</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical study of geometry and electronic properties of medium-sized doped clusters KBn (n = 2 − 12)</atitle><jtitle>European physical journal plus</jtitle><stitle>Eur. Phys. J. Plus</stitle><date>2025-01-15</date><risdate>2025</risdate><volume>140</volume><issue>1</issue><spage>34</spage><pages>34-</pages><artnum>34</artnum><issn>2190-5444</issn><eissn>2190-5444</eissn><abstract>In this study, we employed the CALYPSO software in conjunction with DFT calculations to investigate KB
n
(n = 2 − 12) clusters and determine their ground state structures. Through structural and stability analyses, we elucidated the structural evolution patterns of KB
n
(n = 2 − 12) clusters; notably, we identified two clusters, KB
7
and KB
9
, which exhibit similar structures characterized by planar molecular wheel configurations of the boron framework, albeit with differences in stability. Additionally, charge transfer analysis of each ground state structure revealed that the position of the doped K atom significantly influences the bonding characteristics within the cluster. Further examination of the bonding characteristics of the KB
7
and KB
9
clusters showed substantial contributions from the B-2s, B-2p, K-4s, and K-5s orbitals. In both KB
7
and KB
9
clusters, there is a strong interaction between K and B atoms, leading to the formation of robust K–B and B–B covalent bonds. Ultimately, the interaction region indicator method indicates that, in the KB
7
and KB
9
clusters, there are not only chemical bonds between B atoms, but also significant weak interactions.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1140/epjp/s13360-025-05992-z</doi></addata></record> |
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| subjects | Applied and Technical Physics Atomic Boron Calypso Charge transfer Chemical bonds Cluster analysis Complex Systems Condensed Matter Physics Covalent bonds Ground state Mathematical and Computational Physics Metals Molecular Neutrons Nitrogen Optical and Plasma Physics Physics Physics and Astronomy Regular Article Research methodology Software packages Stability analysis Structural stability Symmetry Theoretical |
| title | Theoretical study of geometry and electronic properties of medium-sized doped clusters KBn (n = 2 − 12) |
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