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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Citation Formats

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.