DOI: 10.1063/1.3456543. Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite

Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite

10.1063/1.3456543

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

As assemblies of graphene sheets, carbon nanotubes, and fullerenes become components of new nanotechnologies, it is important to be able to predict the structures and properties of these systems. A problem has been that the level of quantum mechanics practical for such systems (density functional theory at the PBE level) cannot describe the London dispersion forces responsible for interaction of the graphene planes (thus graphite falls apart into graphene sheets). To provide a basis for describing these London interactions, we derive the quantum mechanics based force field for carbon (QMFF-Cx) by fitting to results from density functional theory calculations at the M06-2X level, which demonstrates accuracies for a broad class of molecules at short and medium range intermolecular distances. We carried out calculations on the dehydrogenated coronene (C24) dimer, emphasizing two geometries: parallel-displaced X (close to the observed structure in graphite crystal) and PD-Y (the lowest energy transition state for sliding graphene sheets with respect to each other). A third, eclipsed geometry is calculated to be much higher in energy. The QMFF-Cx force field leads to accurate predictions of available experimental mechanical and thermodynamics data of graphite (lattice vibrations, elastic constants, Poisson ratios, lattice modes, phonon dispersion curves, specific heat, and thermal expansion). This validates the use of M06-2X as a practical method for development of new first principles based generations of QMFF force fields.

Bibliography

Pascal, T. A., Karasawa, N., & Goddard, W. A. (2010). Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite. The Journal of Chemical Physics, 133(13).

Authors 3

Tod A. Pascal (first)
Naoki Karasawa (additional)
William A. Goddard (additional)

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Dates

Type	When
Created	14 years, 10 months ago (Oct. 6, 2010, 6:27 p.m.)
Deposited	1 year, 5 months ago (March 31, 2024, 1:02 a.m.)
Indexed	1 month ago (July 30, 2025, 6:55 a.m.)
Issued	14 years, 10 months ago (Oct. 6, 2010)
Published	14 years, 10 months ago (Oct. 6, 2010)
Published Online	14 years, 10 months ago (Oct. 6, 2010)
Published Print	14 years, 10 months ago (Oct. 7, 2010)

Funders 0

None

BibTeX

@article{Pascal_2010, title={Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite}, volume={133}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3456543}, DOI={10.1063/1.3456543}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pascal, Tod A. and Karasawa, Naoki and Goddard, William A.}, year={2010}, month=oct }

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