Jump to main content
Jump to site search

Issue 24, 2014
Previous Article Next Article

Graphene mechanics: I. Efficient first principles based Morse potential

Author affiliations

Abstract

We present a computationally efficient pairwise potential for use in molecular dynamics simulations of large graphene or carbon nanotube systems, in particular, for those under mechanical deformation, and also for mixed systems including biomolecules. Based on the Morse potential, it is only slightly more complex and computationally expensive than a harmonic bond potential, allowing such large or mixed simulations to reach experimentally relevant time scales. By fitting to data obtained from quantum mechanics (QM) calculations to represent bond breaking in graphene patches, we obtain a dissociation energy of 805 kJ mol−1 which reflects the steepness of the QM potential up to the inflection point. A distinctive feature of our potential is its truncation at the inflection point, allowing a realistic treatment of ruptured C–C bonds without relying on a bond order model. The results obtained from equilibrium MD simulations using our potential compare favorably with results obtained from experiments and from similar simulations with more complex and computationally expensive potentials.

Graphical abstract: Graphene mechanics: I. Efficient first principles based Morse potential

Back to tab navigation

Supplementary files

Publication details

The article was received on 19 Dec 2013, accepted on 15 Apr 2014 and first published on 15 Apr 2014


Article type: Paper
DOI: 10.1039/C3CP55340J
Author version
available:
Download author version (PDF)
Phys. Chem. Chem. Phys., 2014,16, 12591-12598

  •   Request permissions

    Graphene mechanics: I. Efficient first principles based Morse potential

    B. I. Costescu, I. B. Baldus and F. Gräter, Phys. Chem. Chem. Phys., 2014, 16, 12591
    DOI: 10.1039/C3CP55340J

Search articles by author

Spotlight

Advertisements