Car-Parrinello Molecular Dynamics of Nanosized Graphene Sheets

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Title	Car-Parrinello Molecular Dynamics of Nanosized Graphene Sheets
Authors	Wang, S.Q.
ORCID
Keywords	Graphene Rippled structure Nano-sheets CPMD DFT
Type	Conference Papers
Date of Issue	2013
URI	http://essuir.sumdu.edu.ua/handle/123456789/35242
Publisher	Sumy State University
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Citation	Wang, S.Q. Car-Parrinello Molecular Dynamics of Nanosized Graphene Sheets [Текст] / S.Q. Wang // Nanomaterials: Applications & Properties (NAP-2013): 2-nd International conference, Alushta, the Crimea, September 17-22, 2012 / Edited by: A. Pogrebnjak. - Sumy: Sumy State University, 2013. - V.2, No3. - 03NCNN12
Abstract	Car-Parronello molecular dynamics simulations of twelve nanosized graphene sheets with a dozen to a hundred carbon atoms are performed using a mixed Gaussian and planewave approach within the frame-work of the density-functional theory. Two different origins for the rippled structure of graphene are found: the thermodynamic vibration of atoms and the local lattice defect. We suggest that the lattice defect, which changes the local atomic bonding state, should be responsible for the intrinsic ripples in graphene sheet. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35242
Appears in Collections:	Наукові видання (ЕлІТ)