Structure and Stability of B10N14: Cages, Sheets, and Rings
Boron nitride is a material similar to carbon in its ability to adopt numerous molecular forms, including two-dimensional sheets and three-dimensional cages and nanotubes. Boron nitride single molecules, such as B12N12, have isomeric forms that include rings and sheets, as well as cage forms analogo...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2019-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2019/6268594 |
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| author | Melanie Walker Kelvin Jones DaiQuan Noble Marquavias Walker Douglas L. Strout |
| author_facet | Melanie Walker Kelvin Jones DaiQuan Noble Marquavias Walker Douglas L. Strout |
| author_sort | Melanie Walker |
| collection | DOAJ |
| description | Boron nitride is a material similar to carbon in its ability to adopt numerous molecular forms, including two-dimensional sheets and three-dimensional cages and nanotubes. Boron nitride single molecules, such as B12N12, have isomeric forms that include rings and sheets, as well as cage forms analogous and isoelectronic to the carbon fullerenes. Such cages tend to be composed of squares and hexagons to allow perfect alternation of boron and nitrogen atoms, which is possible because of the 1 : 1 ratio of boron-to-nitrogen atoms. What about molecules in which this 1 : 1 ratio does not apply? In the current study, theoretical calculations are carried out on molecules of B10N14 to determine energetically favorable isomers. Density functional theory is used in conjunction with Dunning basis sets. Cage, sheet, and ring isomers are considered. Energetic trends are calculated and discussed, in comparison to comparable studies on B12N12. |
| format | Article |
| id | doaj-art-759c6c7aa9654444be2d0f7dd4d4999d |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2019-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-759c6c7aa9654444be2d0f7dd4d4999d2025-02-03T01:31:34ZengWileyJournal of Chemistry2090-90632090-90712019-01-01201910.1155/2019/62685946268594Structure and Stability of B10N14: Cages, Sheets, and RingsMelanie Walker0Kelvin Jones1DaiQuan Noble2Marquavias Walker3Douglas L. Strout4Department of Physical Sciences, Alabama State University, Montgomery, AL 36104, USADepartment of Biomedical Sciences, Tuskegee University, Tuskegee, AL 36088, USADepartment of Physical Sciences, Alabama State University, Montgomery, AL 36104, USADepartment of Physical Sciences, Alabama State University, Montgomery, AL 36104, USADepartment of Physical Sciences, Alabama State University, Montgomery, AL 36104, USABoron nitride is a material similar to carbon in its ability to adopt numerous molecular forms, including two-dimensional sheets and three-dimensional cages and nanotubes. Boron nitride single molecules, such as B12N12, have isomeric forms that include rings and sheets, as well as cage forms analogous and isoelectronic to the carbon fullerenes. Such cages tend to be composed of squares and hexagons to allow perfect alternation of boron and nitrogen atoms, which is possible because of the 1 : 1 ratio of boron-to-nitrogen atoms. What about molecules in which this 1 : 1 ratio does not apply? In the current study, theoretical calculations are carried out on molecules of B10N14 to determine energetically favorable isomers. Density functional theory is used in conjunction with Dunning basis sets. Cage, sheet, and ring isomers are considered. Energetic trends are calculated and discussed, in comparison to comparable studies on B12N12.http://dx.doi.org/10.1155/2019/6268594 |
| spellingShingle | Melanie Walker Kelvin Jones DaiQuan Noble Marquavias Walker Douglas L. Strout Structure and Stability of B10N14: Cages, Sheets, and Rings Journal of Chemistry |
| title | Structure and Stability of B10N14: Cages, Sheets, and Rings |
| title_full | Structure and Stability of B10N14: Cages, Sheets, and Rings |
| title_fullStr | Structure and Stability of B10N14: Cages, Sheets, and Rings |
| title_full_unstemmed | Structure and Stability of B10N14: Cages, Sheets, and Rings |
| title_short | Structure and Stability of B10N14: Cages, Sheets, and Rings |
| title_sort | structure and stability of b10n14 cages sheets and rings |
| url | http://dx.doi.org/10.1155/2019/6268594 |
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