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- W2078659324 abstract "We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML). We report new results of ab initio studies for covalent functionalization of GML with −NH2 groups up to 12.5 % concentration. Our studies are performed in the framework of the density functional theory (DFT) and non-equilibrium Green’s function (NEGF). We discuss the stability (adsorption energy), elastic moduli, electronic structure, band gaps, and effective electron masses as a function of the density of the adsorbed molecules. We also show the conductance and current – voltage I(V) characteristics for these systems." @default.
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- W2078659324 date "2013-01-01" @default.
- W2078659324 modified "2023-10-13" @default.
- W2078659324 title "Mechanical, electronic, and transport properties of functionalized graphene monolayers from ab initio studies" @default.
- W2078659324 doi "https://doi.org/10.1063/1.4848316" @default.
- W2078659324 hasPublicationYear "2013" @default.
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