Ab-Initio Molecular Dynamics Simulation of Graphene Sheet

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creativework.publisherInstitute of Physics Publishinghelen.craven@iop.orgen
dc.contributor.authorKolev S.
dc.contributor.authorBalchev I.
dc.contributor.authorCvetkov K.
dc.contributor.authorTinchev S.
dc.contributor.authorMilenov T.
dc.date.accessioned2024-07-10T14:27:04Z
dc.date.accessioned2024-07-10T14:48:36Z
dc.date.available2024-07-10T14:27:04Z
dc.date.available2024-07-10T14:48:36Z
dc.date.issued2017-02-06
dc.description.abstractThe 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.
dc.identifier.doi10.1088/1742-6596/780/1/012014
dc.identifier.issn1742-6596
dc.identifier.issn1742-6588
dc.identifier.scopusSCOPUS_ID:85014115322en
dc.identifier.urihttps://rlib.uctm.edu/handle/123456789/420
dc.language.isoen
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85014115322&origin=inward
dc.titleAb-Initio Molecular Dynamics Simulation of Graphene Sheet
dc.typeConference Paper
oaire.citation.issue1
oaire.citation.volume780
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