Ab-Initio Molecular Dynamics Simulation of Graphene Sheet

The study of graphene is important because it is a promising material for a variety of applications in the electronic industry. In the present work, the properties of 2D periodic graphene sheet are studied with the use of ab initio molecular dynamics. DFT in the generalized gradient approximation is...

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Published inJournal of physics. Conference series Vol. 780; no. 1; pp. 12014 - 12018
Main Authors Kolev, S, Balchev, I, Cvetkov, K, Tinchev, S, Milenov, T
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.01.2017
Subjects
Angles (geometry)
Carbon
Chemical bonds
Conduction bands
Distribution functions
Graphene
Molecular dynamics
Optimization
Physics
Radial distribution
Simulation
Valence band
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Summary:The study of graphene is important because it is a promising material for a variety of applications in the electronic industry. In the present work, the properties of 2D periodic graphene sheet are studied with the use of ab initio molecular dynamics. DFT in the generalized gradient approximation is used in order to carry out the dynamical simulations. The PBE functional and DZVP-MOLOPT basis set are implemented in the CP2K/Quickstep package. A periodic box, consisting of 288 carbon atoms is chosen for the simulations. After geometry optimization it has dimensions 2964 x 2964 x 1500 pm and form angles of 90, 90, 60 degrees. The dynamical simulation is run for 1 ps in the NPT ensemble, at temperature T = 298.15 K. The radial distribution function shows a first peak at 142 pm, marking the bond length between carbon atoms. The density of states for the periodic systems is simulated as occupied orbitals represent the valence band and unoccupied ones the conduction band. The calculated bandgap, as expected is close to 0 eV.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/780/1/012014