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Structure and electronic properties of heterofullerene C30B15N15
Date
2004-09-27
Author
Erkoç, Şakir
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Structure and electronic properties of heterofullerene C30B15N15 has been investigated theoretically by performing semi-empirical molecular orbital calculation at PM3 level within RHF formalism and density functional theory at B3LYP level including MP2 correlation correction. The structure has been found stable in the ground state but endothermic. The isolated C30B15N15 has a net dipole moment value of about 3 Debyes, and frontier molecular orbital energy gap value of about I eV. These properties make this material a good candidate for optical applications.
Subject Keywords
Physical and Theoretical Chemistry
,
Biochemistry
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/56555
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/j.theochem.2004.06.040
Collections
Department of Physics, Article
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Ş. Erkoç, “Structure and electronic properties of heterofullerene C30B15N15,”
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, pp. 117–120, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56555.