Ab-Initio Molecular Dynamics Simulation of Graphene Sheet

被引：6

作者：

Kolev, S. ^{[1
]}

Balchev, I. ^{[1
]}

Cvetkov, K. ^{[1
]}

Tinchev, S. ^{[1
]}

Milenov, T. ^{[1
]}

机构：

[1] Bulgarian Acad Sci, Inst Elect, 72 Tzarigradsko Chausee Blvd, BU-1784 Sofia, Bulgaria

来源：

INERA WORKSHOP 2016: MEMBRANE AND LIQUID CRYSTAL NANOSTRUCTURES (MELINA 2016) | 2017年 / 780卷

关键词：

D O I：

10.1088/1742-6596/780/1/012014

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

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.

引用

页数：5

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