A Theoretical Study of Lithium-Doped Gallium Clusters by Density Functional Theory
The geometrical structures, stabilities, and electronic properties of Ga Li ( = 1 - 13) clusters were investigated within the density functional theory (DFT). The impurity lithium atom enhances the stability of Ga Li ( = 1 - 13) clusters, especially Ga Li ( = 9 - 13) compared to Ga = 9 - 14), that i...
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| Veröffentlicht in: | Zeitschrift für Naturforschung. A, A journal of physical sciences A journal of physical sciences, 2012-05, Vol.67 (5), p.289-295 |
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| container_title | Zeitschrift für Naturforschung. A, A journal of physical sciences |
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| creator | Şentürk, Şükrü Ekincioğlu, Yavuz |
| description | The geometrical structures, stabilities, and electronic properties of Ga
Li (
= 1 - 13) clusters were investigated within the density functional theory (DFT). The impurity lithium atom enhances the stability of Ga
Li (
= 1 - 13) clusters, especially Ga
Li (
= 9 - 13) compared to Ga
= 9 - 14), that is at either apex position or side position. The dissociation energy, second-order energy differences, and the energy gaps between highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) indicate that the Ga
Li, Ga
Li, and Ga
Li clusters are more stable within the studied cluster range. Moreover, the variation of the average bond length of Ga-Li is due to the surface effect, and the binding strength increases resulting from the increase of charge amount. |
| doi_str_mv | 10.5560/zna.2012-0017 |
| format | Article |
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Li (
= 1 - 13) clusters were investigated within the density functional theory (DFT). The impurity lithium atom enhances the stability of Ga
Li (
= 1 - 13) clusters, especially Ga
Li (
= 9 - 13) compared to Ga
= 9 - 14), that is at either apex position or side position. The dissociation energy, second-order energy differences, and the energy gaps between highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) indicate that the Ga
Li, Ga
Li, and Ga
Li clusters are more stable within the studied cluster range. Moreover, the variation of the average bond length of Ga-Li is due to the surface effect, and the binding strength increases resulting from the increase of charge amount.</description><identifier>ISSN: 0932-0784</identifier><identifier>EISSN: 1865-7109</identifier><identifier>DOI: 10.5560/zna.2012-0017</identifier><language>eng</language><publisher>Verlag der Zeitschrift für Naturforschung</publisher><subject>Clusters ; Density Functional Theory ; Geometrical Structures ; Stability</subject><ispartof>Zeitschrift für Naturforschung. A, A journal of physical sciences, 2012-05, Vol.67 (5), p.289-295</ispartof><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c328t-496c602991ccd6cfcf0570f2b8e33595ca5299c0ed596ca1446f75a74b2541c33</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,778,782,27907,27908</link.rule.ids></links><search><creatorcontrib>Şentürk, Şükrü</creatorcontrib><creatorcontrib>Ekincioğlu, Yavuz</creatorcontrib><title>A Theoretical Study of Lithium-Doped Gallium Clusters by Density Functional Theory</title><title>Zeitschrift für Naturforschung. A, A journal of physical sciences</title><description>The geometrical structures, stabilities, and electronic properties of Ga
Li (
= 1 - 13) clusters were investigated within the density functional theory (DFT). The impurity lithium atom enhances the stability of Ga
Li (
= 1 - 13) clusters, especially Ga
Li (
= 9 - 13) compared to Ga
= 9 - 14), that is at either apex position or side position. The dissociation energy, second-order energy differences, and the energy gaps between highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) indicate that the Ga
Li, Ga
Li, and Ga
Li clusters are more stable within the studied cluster range. Moreover, the variation of the average bond length of Ga-Li is due to the surface effect, and the binding strength increases resulting from the increase of charge amount.</description><subject>Clusters</subject><subject>Density Functional Theory</subject><subject>Geometrical Structures</subject><subject>Stability</subject><issn>0932-0784</issn><issn>1865-7109</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNptkMtKAzEUhoMoWKtL93mB1Nwzg6vS2ioMCFrXIc0kdsp0piQZZHx6U-vS1bn95-ecD4B7gmdCSPzw3ZkZxYQijIm6ABNSSIEUweUlmOCS5b4q-DW4iXGPMZNC8Ql4m8PNzvXBpcaaFr6noR5h72HVpF0zHNCyP7oark3b5gou2iEmFyLcjnDputikEa6Gzqam7_L2r9N4C668aaO7-4tT8LF62iyeUfW6flnMK2QZLRLipbQS07Ik1tbSeuuxUNjTbeEYE6WwRuShxa4WWWkI59IrYRTfUsGJZWwK0NnXhj7G4Lw-huZgwqgJ1icgOgPRJyD6BCTrH8_6L9PmJ2r3GYYxJ3rfDyGfH__fk0rQomQ_9XFnbQ</recordid><startdate>20120501</startdate><enddate>20120501</enddate><creator>Şentürk, Şükrü</creator><creator>Ekincioğlu, Yavuz</creator><general>Verlag der Zeitschrift für Naturforschung</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20120501</creationdate><title>A Theoretical Study of Lithium-Doped Gallium Clusters by Density Functional Theory</title><author>Şentürk, Şükrü ; Ekincioğlu, Yavuz</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c328t-496c602991ccd6cfcf0570f2b8e33595ca5299c0ed596ca1446f75a74b2541c33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Clusters</topic><topic>Density Functional Theory</topic><topic>Geometrical Structures</topic><topic>Stability</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Şentürk, Şükrü</creatorcontrib><creatorcontrib>Ekincioğlu, Yavuz</creatorcontrib><collection>CrossRef</collection><jtitle>Zeitschrift für Naturforschung. A, A journal of physical sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Şentürk, Şükrü</au><au>Ekincioğlu, Yavuz</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A Theoretical Study of Lithium-Doped Gallium Clusters by Density Functional Theory</atitle><jtitle>Zeitschrift für Naturforschung. A, A journal of physical sciences</jtitle><date>2012-05-01</date><risdate>2012</risdate><volume>67</volume><issue>5</issue><spage>289</spage><epage>295</epage><pages>289-295</pages><issn>0932-0784</issn><eissn>1865-7109</eissn><abstract>The geometrical structures, stabilities, and electronic properties of Ga
Li (
= 1 - 13) clusters were investigated within the density functional theory (DFT). The impurity lithium atom enhances the stability of Ga
Li (
= 1 - 13) clusters, especially Ga
Li (
= 9 - 13) compared to Ga
= 9 - 14), that is at either apex position or side position. The dissociation energy, second-order energy differences, and the energy gaps between highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) indicate that the Ga
Li, Ga
Li, and Ga
Li clusters are more stable within the studied cluster range. Moreover, the variation of the average bond length of Ga-Li is due to the surface effect, and the binding strength increases resulting from the increase of charge amount.</abstract><pub>Verlag der Zeitschrift für Naturforschung</pub><doi>10.5560/zna.2012-0017</doi><tpages>7</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0932-0784 |
| ispartof | Zeitschrift für Naturforschung. A, A journal of physical sciences, 2012-05, Vol.67 (5), p.289-295 |
| issn | 0932-0784 1865-7109 |
| language | eng |
| recordid | cdi_crossref_primary_10_5560_zna_2012_0017 |
| source | Alma/SFX Local Collection |
| subjects | Clusters Density Functional Theory Geometrical Structures Stability |
| title | A Theoretical Study of Lithium-Doped Gallium Clusters by Density Functional Theory |
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