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• W1984010994 abstract "Based on a PBE-D2 calculation that empirically includes van der Waals interactions to the standard GGA approximation of Perdew, Berke, and Ernzerhof, we have investigated the adsorption of ferrocene or ruthenocene on pristine and X-doped graphene (GrS) or graphene nanoribbons (GNRs), where X (=B or N) is a p-type or n-type heteroatom. First, we find that van der Waals interactions play a dominant role in the adsorption. Second, we find that metallocene adsorption on doped GNRs introduces different effects in the low-bias conductance, not far from the linear response regime, of GNRs depending upon the doping type. Adsorption on undoped or p-type GNRs brings about a slight reduction in conductance due to an introduction of quasi-bound states just below the Fermi level. No appreciable reduction is expected in n-type GNRs because those states are introduced far below the Fermi level." @default.
• W1984010994 created "2016-06-24" @default.
• W1984010994 creator A5047775016 @default.
• W1984010994 creator A5091814323 @default.
• W1984010994 date "2011-09-28" @default.
• W1984010994 modified "2023-09-25" @default.
• W1984010994 title "The effect of doping on the energetics and quantum conductance in graphene nanoribbons with a metallocene adsorbate" @default.
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• W1984010994 doi "https://doi.org/10.1063/1.3643337" @default.
• W1984010994 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21974553" @default.
• W1984010994 hasPublicationYear "2011" @default.
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