Doping the Buckminsterfullerene by Substitution : Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As)
Joint Authors
Bai, Hongcun
Yuan, Nini
Ji, Yongqiang
Wang, Liqiong
Liu, Xiangyu
Ji, Wenxin
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-12-24
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Bai, Hongcun& Ji, Wenxin& Liu, Xiangyu& Wang, Liqiong& Yuan, Nini& Ji, Yongqiang. 2012. Doping the Buckminsterfullerene by Substitution : Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As). Journal of Chemistry،Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-481694
Modern Language Association (MLA)
Bai, Hongcun…[et al.]. Doping the Buckminsterfullerene by Substitution : Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As). Journal of Chemistry No. 2013 (2013), pp.1-9.
https://search.emarefa.net/detail/BIM-481694
American Medical Association (AMA)
Bai, Hongcun& Ji, Wenxin& Liu, Xiangyu& Wang, Liqiong& Yuan, Nini& Ji, Yongqiang. Doping the Buckminsterfullerene by Substitution : Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As). Journal of Chemistry. 2012. Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-481694
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-481694