2D B_xC_{1-x} Layers as Predicted by the Cluster-Expansion Approach

• Authors: N. Gonzalez Szwacki
• Languages of publication: EN

Abstracts

EN

In this work, the cluster-expansion method combined with extensive first-principles calculations is used for predicting the most stable 2D B_xC_{1-x} (x ≤0.5) layers. For concentrations of B up to ≈ 38%, the honeycomb structure of the boron-carbon compound is preserved, whereas for larger concentrations, the boron atoms tend to form 2D clusters and/or ribbons that are fragments of a triangular boron sheet. Our studies indicate that the incorporation of boron into graphene is energetically unfavorable even for low concentrations of B, however, the graphene-like structure of the B_xC_{1-x} layer may be stabilized by a metallic substrate.

Keywords

EN

31.15.-p; 36.40.-c

Discipline

• 31.15.-p: Calculations and mathematical techniques in atomic and molecular physics(see also 02.70.-c Computational techniques, in mathematical methods in physics)
• 36.40.-c: Atomic and molecular clusters(see also 61.46.-w Nanoscale materials in condensed matter)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 5
• Pages: 1215-1217

Dates

published

2014-11

Contributors

author

N. Gonzalez Szwacki

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warszawa, Poland

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Identifiers

DOI

10.12693/APhysPolA.126.1215