Car-Parrinello Molecular Dynamics of Nanosized Graphene Sheets
Electronic Archive of Sumy State University
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Car-Parrinello Molecular Dynamics of Nanosized Graphene Sheets
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| Creator |
Wang, S.Q.
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| Subject |
Graphene
Rippled structure Nano-sheets CPMD DFT |
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| Description |
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.
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| Publisher |
Sumy State University
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| Date |
2014-05-28T07:00:04Z
2014-05-28T07:00:04Z 2013 |
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| Type |
Article
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| Identifier |
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
http://essuir.sumdu.edu.ua/handle/123456789/35242 |
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| Language |
en
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