Quantum chemical predictions on alkaline-earth doped graphcne: A density functional theory (DFT) based investigation for a novel class of carbon-based two-dimensional nanomatcrials toward electrochemical, catalytic and electronic applications

Issue Date

5-2017

Abstract

Predictions for the physical, chemical, electronic and magnetic properties of alkaline earth doped graphencs (AE-graphcncs) were performed using density functional theory (DFT) calculations. Alkaline earth doping in graphcne is feasible based on the adsorption energy, with alkaline earth dopants tending to adopt a nonplanar configuration when substitutionally doped in graphenc. Electron transfer from the dopant atom to the graphcne substrate was determined to be the primary mode of interaction within the system. Magnetic properties were also predicted for most of the AE-graphcncs, with Mg-, Sr- and Ba-graphenes having ferromagnetic properties and Ca-graphcnc having fcrrimagnetic properties. Previous DFT studies on Bc-graphcnc were also successfully replicated and verified by this study. The unique emergent properties (i.e. electronic conductivity, spin polarization, local charge differences) of AE-gTaphcne is promising for various applications such as catalytic, electrochemical, and electronics.

Source or Periodical Title

ECS Transactions

ISSN

1938-6737

Volume

17

Issue

40

Page

629-636

Document Type

Article

Physical Description

illustrations

Language

English

Digital Copy

yes

Link to Full Text

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