Quantum chemical modeling of the structure and ion location in chlorine-doped alkali-borate glasses
The interaction of LiCl molecule with network of alkali-borate glass has been modeled in the frame of cluster approach at the semiempirical MNDO level. It has been found that the structures of the most stable configurations correspond to formation of complex (Li–Cl–Li) + cation interacting by both L...
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| Veröffentlicht in: | Solid state ionics 2003-02, Vol.157 (1), p.305-311 |
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| container_title | Solid state ionics |
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| creator | Kondakova, O.A. Zyubin, A.S. Dembovsky, S.A. |
| description | The interaction of LiCl molecule with network of alkali-borate glass has been modeled in the frame of cluster approach at the semiempirical MNDO level. It has been found that the structures of the most stable configurations correspond to formation of complex (Li–Cl–Li)
+ cation interacting by both Li centers with O atoms of network. The shifting of such cation from one local minimum at the network to another one (charge transfer modeling) was investigated too. The calculated barriers for translation of complex cation are lower than for similar shifting of Li
+ due to possibility of partial compensation of bonds weakening at the barrier points for complex cation. |
| doi_str_mv | 10.1016/S0167-2738(02)00226-6 |
| format | Article |
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+ cation interacting by both Li centers with O atoms of network. The shifting of such cation from one local minimum at the network to another one (charge transfer modeling) was investigated too. The calculated barriers for translation of complex cation are lower than for similar shifting of Li
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+ cation interacting by both Li centers with O atoms of network. The shifting of such cation from one local minimum at the network to another one (charge transfer modeling) was investigated too. The calculated barriers for translation of complex cation are lower than for similar shifting of Li
+ due to possibility of partial compensation of bonds weakening at the barrier points for complex cation.</description><subject>Alkali-borate glasses</subject><subject>Impurity</subject><subject>Quantum chemical modeling</subject><subject>Structure</subject><issn>0167-2738</issn><issn>1872-7689</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2003</creationdate><recordtype>article</recordtype><recordid>eNqFkE1LAzEQhoMoWKs_QchJ9LCaj202exIpfkFBRD2HbDLbRrObmmQF_73bVrx6mZnD874wD0KnlFxSQsXVyziqglVcnhN2QQhjohB7aEJlxYpKyHofTf6QQ3SU0jshRHApJsg8D7rPQ4fNCjpntMddsOBdv8ShxXkFOOU4mDxEwLq32IUe-2B03hyuH2M-RNdDYcMaLNb-Q3tXNCHqDHjpdUqQjtFBq32Ck989RW93t6_zh2LxdP84v1kUhnOZC8p1RXQzY4RzKGU7o4Y0FROzyppWN3VJhBCkBSplK8FoWteibGxZ19YK4JZP0dmudx3D5wApq84lA97rHsKQFKtqziShIzjbgSaGlCK0ah1dp-O3okRtlKqtUrXxpQhTW6VKjLnrXQ7GL74cRJWMg96AdRFMVja4fxp-AJwlfzk</recordid><startdate>20030201</startdate><enddate>20030201</enddate><creator>Kondakova, O.A.</creator><creator>Zyubin, A.S.</creator><creator>Dembovsky, S.A.</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20030201</creationdate><title>Quantum chemical modeling of the structure and ion location in chlorine-doped alkali-borate glasses</title><author>Kondakova, O.A. ; Zyubin, A.S. ; Dembovsky, S.A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c338t-13a70ab52033e48f51c0b72657dcfab9406660fe188f8eca19964bd499dd6e3d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2003</creationdate><topic>Alkali-borate glasses</topic><topic>Impurity</topic><topic>Quantum chemical modeling</topic><topic>Structure</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kondakova, O.A.</creatorcontrib><creatorcontrib>Zyubin, A.S.</creatorcontrib><creatorcontrib>Dembovsky, S.A.</creatorcontrib><collection>CrossRef</collection><collection>Ceramic Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Solid state ionics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kondakova, O.A.</au><au>Zyubin, A.S.</au><au>Dembovsky, S.A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quantum chemical modeling of the structure and ion location in chlorine-doped alkali-borate glasses</atitle><jtitle>Solid state ionics</jtitle><date>2003-02-01</date><risdate>2003</risdate><volume>157</volume><issue>1</issue><spage>305</spage><epage>311</epage><pages>305-311</pages><issn>0167-2738</issn><eissn>1872-7689</eissn><abstract>The interaction of LiCl molecule with network of alkali-borate glass has been modeled in the frame of cluster approach at the semiempirical MNDO level. It has been found that the structures of the most stable configurations correspond to formation of complex (Li–Cl–Li)
+ cation interacting by both Li centers with O atoms of network. The shifting of such cation from one local minimum at the network to another one (charge transfer modeling) was investigated too. The calculated barriers for translation of complex cation are lower than for similar shifting of Li
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| ispartof | Solid state ionics, 2003-02, Vol.157 (1), p.305-311 |
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| source | Elsevier ScienceDirect Journals |
| subjects | Alkali-borate glasses Impurity Quantum chemical modeling Structure |
| title | Quantum chemical modeling of the structure and ion location in chlorine-doped alkali-borate glasses |
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