Valence force field-based Monte Carlo bond-rotation method for the determination of sp2-bonded carbon structures

Sangheon Lee; Gyeong S. Hwang

doi:10.1063/1.3660383

Valence force field-based Monte Carlo bond-rotation method for the determination of sp²-bonded carbon structures

Sangheon Lee, Gyeong S. Hwang

Department of Chemical Engineering & Materials Science

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

We present a valence force field (VFF)-based Monte Carlo (MC) bond-rotation method capable of identifying stable sp²-bonded carbon configurations. The VFF contains four parameters that are adjusted to fit density functional theory (DFT) calculations for both planar and non-planar model structures; the simple VFF model is shown to reliably reproduce the DFT energetics of disordered sp²-bonded carbon with various topologies and sizes. The MC bond-rotation method combined with the VFF is demonstrated to be effective in determining minimum-energy sp²-bonded carbon structures, such as topological defects and fullerenes with different sizes. The computational approach is also applied to investigate possible configurations of multi-vacancy defects (V_2n, 2 n 8) and their relative stability.

Original language	English
Article number	093524
Journal	Journal of Applied Physics
Volume	110
Issue number	9
DOIs	https://doi.org/10.1063/1.3660383
State	Published - 1 Nov 2011

Bibliographical note

Funding Information:
This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award ID DE-SC001951. We would also like to thank the Texas Advanced Computing Center for use of their computing resources.

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10.1063/1.3660383

Cite this

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title = "Valence force field-based Monte Carlo bond-rotation method for the determination of sp2-bonded carbon structures",

abstract = "We present a valence force field (VFF)-based Monte Carlo (MC) bond-rotation method capable of identifying stable sp2-bonded carbon configurations. The VFF contains four parameters that are adjusted to fit density functional theory (DFT) calculations for both planar and non-planar model structures; the simple VFF model is shown to reliably reproduce the DFT energetics of disordered sp2-bonded carbon with various topologies and sizes. The MC bond-rotation method combined with the VFF is demonstrated to be effective in determining minimum-energy sp2-bonded carbon structures, such as topological defects and fullerenes with different sizes. The computational approach is also applied to investigate possible configurations of multi-vacancy defects (V2n, 2 n 8) and their relative stability.",

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