Novel BC2N Nanocages: A DFT Investigation
Corresponding Author
Ahmad Reza Oliaey
Department of Chemistry, Islamic Azad University, Tonekabon Branch, Tonekabon, Iran
Correspondence to: Ahmad R. Oliaey; e-mail: [email protected].Search for more papers by this authorAsadollah Boshra
Nanoscience Computation Lab, Islamic Azad University, Boroujerd Branch, Imam Khomeini Campus, Boroujerd, 6915136111 Lorestan, Iran
Search for more papers by this authorSharifah Bee Abdul Hamid
Department of Chemistry, Faculty of Science Building, University of Malaya, Kuala Lumpur, 50603 Malaysia
Search for more papers by this authorCorresponding Author
Ahmad Reza Oliaey
Department of Chemistry, Islamic Azad University, Tonekabon Branch, Tonekabon, Iran
Correspondence to: Ahmad R. Oliaey; e-mail: [email protected].Search for more papers by this authorAsadollah Boshra
Nanoscience Computation Lab, Islamic Azad University, Boroujerd Branch, Imam Khomeini Campus, Boroujerd, 6915136111 Lorestan, Iran
Search for more papers by this authorSharifah Bee Abdul Hamid
Department of Chemistry, Faculty of Science Building, University of Malaya, Kuala Lumpur, 50603 Malaysia
Search for more papers by this authorABSTRACT
We modeled and studied three types of novel B12C24N12 cages. The structure of these cages was inspired by those of BC2N nanotubes and the B24N24 fulborene skeleton. Density functional theory was used to investigate the various properties of the cages. All three isomers of B12C24N12 were vibrationally stable. The highest occupied molecular orbital-lowest unoccupied molecular orbital band gap was dependent on the BC2N cage type. The B12C24N12-II cage was the most favorable nanocage and exhibited a large electric dipole moment. Natural bonding orbital (NBO) analysis confirmed the existence of lone pairs and unoccupied orbitals in the B12C24N12 cages. New donor–acceptor interactions of natural MOs (Molecular Orbitals) were observed in BC2N nanocages. The NBO and atomic polar tensor charges appeared to be fairly well correlated, showing that atomic charges can be obtained at a lower computational cost in this way.
Supporting Information
Disclaimer: Supplementary materials have been peer-reviewed but not copyedited.
| Filename | Description |
|---|---|
| hc21240-sup-0001-table.docx12.4 KB | Table Total electronic energies (au) calculated by different model chemistries of B24N24 and three types of B12C24N12 nanocages* |
Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
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