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- W2921669439 abstract "Physical properties are closely associated with the variation of electronic states. This work provides a theoretical analysis of Pi (π) and Sigma (σ) electron redistribution in boron-doped graphene by density functional theory (DFT). An energy gradient appears for π electrons which homogeneously distributed in pristine graphene evolving into a distribution with energies gradually decreasing from the substitutional boron to further carbon atoms. The introduction of boron not only affects the distribution of π electrons but also σ electrons. An increasing boron concentration makes σ electrons changed from localized states to delocalized states, which is attributed to the impurity bands caused by the formation of BC and BB bonds. An opposite charge transfer direction for π and σ electrons (from C to B and B to C, respectively) is observed which further confirms that the substitutional boron in graphene acts as the π acceptor and σ donor. A better understanding of redistribution of electrons in graphene is either as the prerequisite to explore the root cause of change in microscopic properties or as a foundation for further application of dopants doped graphene or carbon materials." @default.
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- W2921669439 date "2019-07-01" @default.
- W2921669439 modified "2023-10-15" @default.
- W2921669439 title "Redistribution of π and σ electrons in boron-doped graphene from DFT investigation" @default.
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- W2921669439 doi "https://doi.org/10.1016/j.apsusc.2019.03.109" @default.
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