Theoretical insight into electronic and molecular properties of halogenated (F, Cl, Br) and hetero-atom (N, O, S) doped cyclooctane
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DOI: 10.1016/j.matchemphys.2021.125239
Abstract: Abstract Undoubtedly, cyclooctane has been investigated theoretically and experimentally, however, considering the vast application of cycloalkanes and limited research for the higher members, the reactivity and structural investigation of cyclooctane, fluorocyclooctane, bromocyclooctane, chlorocyclooctane, azocane, oxocane… read more here.
Keywords: theoretical insight; molecular properties; properties halogenated; electronic molecular ... See more keywords
Hybrid MXene-Graphene/Hexagonal Boron Nitride Structures: Electronic and Molecular Adsorption Properties
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DOI: 10.3390/nano12162739
Abstract: Recent advances in experimental techniques allow for the fabrication of hybrid structures. Here, we study the electronic and molecular adsorption properties of the graphene (G)/hexagonal boron nitride (h-BN)-MXenes (Mo2C) hybrid nanosheets. We use first-principles calculations… read more here.
Keywords: adsorption; molecular adsorption; hexagonal boron; graphene hexagonal ... See more keywords
Electronic and Molecular Adsorption Properties of Pt-Doped BC6N: An Ab-Initio Investigation
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DOI: 10.3390/nano14090762
Abstract: In the last two decades, significant efforts have been particularly invested in two-dimensional (2D) hexagonal boron carbon nitride h-BxCyNz because of its unique physical and chemical characteristics. The presence of the carbon atoms lowers the… read more here.
Keywords: electronic molecular; adsorption; doped bc6n; properties doped ... See more keywords