An investigating on the structures of Sc 2 Ge 6 − cluster and its CO adsorption by quantum chemical calculation
The structures of the Sc 2 Ge 6 − cluster and its CO adsorption have been computational investigated. The density functional theory and couple cluster calculation are used to gether with the genetic algorithm in determine the minimum structures. This global minimum structure has the shape of a tetra...
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| Veröffentlicht in: | Vietnam journal of chemistry 2023-07, Vol.61 (S1), p.30-36 |
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| container_title | Vietnam journal of chemistry |
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| creator | Thao, Nguyen Minh Thanh, Bui Tho Cang, Phan Trung Hoang, Ly Huy Linh, Ho Sy Van Thang, Bui Lieu, Dang Thi Thu Xuan, Pham Minh Huong, Nguyen Thi Lan Tram, Nguyen Thi Ngoc |
| description | The structures of the Sc
2
Ge
6
−
cluster and its CO adsorption have been computational investigated. The density functional theory and couple cluster calculation are used to gether with the genetic algorithm in determine the minimum structures. This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge‐Ge. The ground electronic state of the global minimum isomer is the
2
B
2
state in the C
2v
symmetry. The most stable isomer of Sc
2
Ge
6
−
has been used to study the CO adsorption. The calculated results indicate that the Sc
2
Ge
6
−
cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule. Scandium doped germanium cluster can be used to produce materials that can treat CO gas by adsorption method. |
| doi_str_mv | 10.1002/vjch.202200209 |
| format | Article |
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2
Ge
6
−
cluster and its CO adsorption have been computational investigated. The density functional theory and couple cluster calculation are used to gether with the genetic algorithm in determine the minimum structures. This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge‐Ge. The ground electronic state of the global minimum isomer is the
2
B
2
state in the C
2v
symmetry. The most stable isomer of Sc
2
Ge
6
−
has been used to study the CO adsorption. The calculated results indicate that the Sc
2
Ge
6
−
cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule. Scandium doped germanium cluster can be used to produce materials that can treat CO gas by adsorption method.</description><identifier>ISSN: 2572-8288</identifier><identifier>EISSN: 2572-8288</identifier><identifier>DOI: 10.1002/vjch.202200209</identifier><language>eng</language><ispartof>Vietnam journal of chemistry, 2023-07, Vol.61 (S1), p.30-36</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-crossref_primary_10_1002_vjch_2022002093</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids></links><search><creatorcontrib>Thao, Nguyen Minh</creatorcontrib><creatorcontrib>Thanh, Bui Tho</creatorcontrib><creatorcontrib>Cang, Phan Trung</creatorcontrib><creatorcontrib>Hoang, Ly Huy</creatorcontrib><creatorcontrib>Linh, Ho Sy</creatorcontrib><creatorcontrib>Van Thang, Bui</creatorcontrib><creatorcontrib>Lieu, Dang Thi Thu</creatorcontrib><creatorcontrib>Xuan, Pham Minh</creatorcontrib><creatorcontrib>Huong, Nguyen Thi Lan</creatorcontrib><creatorcontrib>Tram, Nguyen Thi Ngoc</creatorcontrib><title>An investigating on the structures of Sc 2 Ge 6 − cluster and its CO adsorption by quantum chemical calculation</title><title>Vietnam journal of chemistry</title><description>The structures of the Sc
2
Ge
6
−
cluster and its CO adsorption have been computational investigated. The density functional theory and couple cluster calculation are used to gether with the genetic algorithm in determine the minimum structures. This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge‐Ge. The ground electronic state of the global minimum isomer is the
2
B
2
state in the C
2v
symmetry. The most stable isomer of Sc
2
Ge
6
−
has been used to study the CO adsorption. The calculated results indicate that the Sc
2
Ge
6
−
cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule. Scandium doped germanium cluster can be used to produce materials that can treat CO gas by adsorption method.</description><issn>2572-8288</issn><issn>2572-8288</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNqVj79OwzAYxK0KJCroynwv0PSzI0oYq4o_WwfYLeM6javEaf3ZlfoGzDwiT0IiIcTKcLo7nW74CXErqZBEanHa26ZQpNRQ6GEipuruXs0rVVUXf_KVmDHviUhWy7IkORXHVYAPJ8fJ70zyYYc-IDUOnGK2KUfH6Gu8Wig8Oyzx9fEJ22ZOLsKELXxirDcwW-7jIfnh_X7GMZuQcgfbuM5b02KQza0Z9xtxWZuW3ezHr0Xx9Pi2fpnb2DNHV-tD9J2JZy1Jj2x6ZNO_bOW_D99e01hl</recordid><startdate>202307</startdate><enddate>202307</enddate><creator>Thao, Nguyen Minh</creator><creator>Thanh, Bui Tho</creator><creator>Cang, Phan Trung</creator><creator>Hoang, Ly Huy</creator><creator>Linh, Ho Sy</creator><creator>Van Thang, Bui</creator><creator>Lieu, Dang Thi Thu</creator><creator>Xuan, Pham Minh</creator><creator>Huong, Nguyen Thi Lan</creator><creator>Tram, Nguyen Thi Ngoc</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>202307</creationdate><title>An investigating on the structures of Sc 2 Ge 6 − cluster and its CO adsorption by quantum chemical calculation</title><author>Thao, Nguyen Minh ; Thanh, Bui Tho ; Cang, Phan Trung ; Hoang, Ly Huy ; Linh, Ho Sy ; Van Thang, Bui ; Lieu, Dang Thi Thu ; Xuan, Pham Minh ; Huong, Nguyen Thi Lan ; Tram, Nguyen Thi Ngoc</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-crossref_primary_10_1002_vjch_2022002093</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Thao, Nguyen Minh</creatorcontrib><creatorcontrib>Thanh, Bui Tho</creatorcontrib><creatorcontrib>Cang, Phan Trung</creatorcontrib><creatorcontrib>Hoang, Ly Huy</creatorcontrib><creatorcontrib>Linh, Ho Sy</creatorcontrib><creatorcontrib>Van Thang, Bui</creatorcontrib><creatorcontrib>Lieu, Dang Thi Thu</creatorcontrib><creatorcontrib>Xuan, Pham Minh</creatorcontrib><creatorcontrib>Huong, Nguyen Thi Lan</creatorcontrib><creatorcontrib>Tram, Nguyen Thi Ngoc</creatorcontrib><collection>CrossRef</collection><jtitle>Vietnam journal of chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Thao, Nguyen Minh</au><au>Thanh, Bui Tho</au><au>Cang, Phan Trung</au><au>Hoang, Ly Huy</au><au>Linh, Ho Sy</au><au>Van Thang, Bui</au><au>Lieu, Dang Thi Thu</au><au>Xuan, Pham Minh</au><au>Huong, Nguyen Thi Lan</au><au>Tram, Nguyen Thi Ngoc</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>An investigating on the structures of Sc 2 Ge 6 − cluster and its CO adsorption by quantum chemical calculation</atitle><jtitle>Vietnam journal of chemistry</jtitle><date>2023-07</date><risdate>2023</risdate><volume>61</volume><issue>S1</issue><spage>30</spage><epage>36</epage><pages>30-36</pages><issn>2572-8288</issn><eissn>2572-8288</eissn><abstract>The structures of the Sc
2
Ge
6
−
cluster and its CO adsorption have been computational investigated. The density functional theory and couple cluster calculation are used to gether with the genetic algorithm in determine the minimum structures. This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge‐Ge. The ground electronic state of the global minimum isomer is the
2
B
2
state in the C
2v
symmetry. The most stable isomer of Sc
2
Ge
6
−
has been used to study the CO adsorption. The calculated results indicate that the Sc
2
Ge
6
−
cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule. Scandium doped germanium cluster can be used to produce materials that can treat CO gas by adsorption method.</abstract><doi>10.1002/vjch.202200209</doi></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2572-8288 |
| ispartof | Vietnam journal of chemistry, 2023-07, Vol.61 (S1), p.30-36 |
| issn | 2572-8288 2572-8288 |
| language | eng |
| recordid | cdi_crossref_primary_10_1002_vjch_202200209 |
| source | Wiley Online Library Journals Frontfile Complete; Alma/SFX Local Collection |
| title | An investigating on the structures of Sc 2 Ge 6 − cluster and its CO adsorption by quantum chemical calculation |
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