Assessing Electronic Structure Features of Fullerene-Like BN and BP Nanocages
DOI:
https://doi.org/10.22034/advjse042018Keywords:
Conductivity, Density functional theory, Electronic structure, Fullerene, NanostructureAbstract
Electronic structures of representative models of boron nitride (BN) and boron phosphide (BP) nanocages were assessed in this work by employing density functional theory (DFT) calculations. The models were found achievable along with optimization calculations and they were stabilized to be analyzed for the electronic features. The frontier molecular orbital (FMO) features were evaluated including exact energies for the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels. The models were found suitable and their features were found comparable to distinguish them for further applications. Not only the exact levels of HOMO and LUMO but also their distances were different and other related parameters such as energy gap, energy of Fermi level, chemical potential, and chemical hardness were indicating the specific features for the models. Indeed, the BP nanocage was found more suitable regarding a higher conductivity rate and a lower chemical hardness in comparison with the BN nanocage. On the other hand, both models were found measurable by variations of electronic structure features for developing their further applications.
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Copyright (c) 2023 Hamid Kadhim, Hayder Mahdi
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