Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As)
The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, elec...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/571709 |
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| author | Hongcun Bai Wenxin Ji Xiangyu Liu Liqiong Wang Nini Yuan Yongqiang Ji |
| author_facet | Hongcun Bai Wenxin Ji Xiangyu Liu Liqiong Wang Nini Yuan Yongqiang Ji |
| author_sort | Hongcun Bai |
| collection | DOAJ |
| description | The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60 cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements. |
| format | Article |
| id | doaj-art-99a42fbafd3d414f977c7a364101fab9 |
| institution | OA Journals |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-99a42fbafd3d414f977c7a364101fab92025-08-20T02:18:25ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/571709571709Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As)Hongcun Bai0Wenxin Ji1Xiangyu Liu2Liqiong Wang3Nini Yuan4Yongqiang Ji5Key Laboratory of Energy Sources and Chemical Engineering, State Key Laboratory Cultivation Base of Natural Gas Conversion, Ningxia University, Ningxia, Yinchuan 750021, ChinaKey Laboratory of Energy Sources and Chemical Engineering, State Key Laboratory Cultivation Base of Natural Gas Conversion, Ningxia University, Ningxia, Yinchuan 750021, ChinaKey Laboratory of Energy Sources and Chemical Engineering, State Key Laboratory Cultivation Base of Natural Gas Conversion, Ningxia University, Ningxia, Yinchuan 750021, ChinaKey Laboratory of Energy Sources and Chemical Engineering, State Key Laboratory Cultivation Base of Natural Gas Conversion, Ningxia University, Ningxia, Yinchuan 750021, ChinaKey Laboratory of Energy Sources and Chemical Engineering, State Key Laboratory Cultivation Base of Natural Gas Conversion, Ningxia University, Ningxia, Yinchuan 750021, ChinaKey Laboratory of Energy Sources and Chemical Engineering, State Key Laboratory Cultivation Base of Natural Gas Conversion, Ningxia University, Ningxia, Yinchuan 750021, ChinaThe heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60 cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.http://dx.doi.org/10.1155/2013/571709 |
| spellingShingle | Hongcun Bai Wenxin Ji Xiangyu Liu Liqiong Wang Nini Yuan Yongqiang Ji Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As) Journal of Chemistry |
| title | Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As) |
| title_full | Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As) |
| title_fullStr | Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As) |
| title_full_unstemmed | Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As) |
| title_short | Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As) |
| title_sort | doping the buckminsterfullerene by substitution density functional theory studies of c59x x b n al si p ga ge and as |
| url | http://dx.doi.org/10.1155/2013/571709 |
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