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Title: Simulation of Individual Atoms in Action

Abstract

The atomic dynamics of the hole in graphene was simulated via a kinetic monte carlo method. Probabilities for atomic migration, insertion and ejection were determined by ab-initio calculation. The simulation starts with a predefined hole in a graphene sheet. As it proceeds, the hole grows and the atoms along the edge rearrange themselves. The zigzag configuration is found to dominate the armchair one. http://newscenter.lbl.gov/press-releases/2009/03/26/atoms-in-action/

Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1047474
Resource Type:
Multimedia
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ATOMIC DYNAMICS; GRAPHENE; KINETIC MONTE CARLO METHOD; AB-INITIO CALCULATION; ZIGZAG CONFIGURATION; ARMCHAIR CONFIGURATION

Citation Formats

None. Simulation of Individual Atoms in Action. United States: N. p., 2009. Web.
None. Simulation of Individual Atoms in Action. United States.
None. Thu . "Simulation of Individual Atoms in Action". United States. https://www.osti.gov/servlets/purl/1047474.
@article{osti_1047474,
title = {Simulation of Individual Atoms in Action},
author = {None},
abstractNote = {The atomic dynamics of the hole in graphene was simulated via a kinetic monte carlo method. Probabilities for atomic migration, insertion and ejection were determined by ab-initio calculation. The simulation starts with a predefined hole in a graphene sheet. As it proceeds, the hole grows and the atoms along the edge rearrange themselves. The zigzag configuration is found to dominate the armchair one. http://newscenter.lbl.gov/press-releases/2009/03/26/atoms-in-action/},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2009},
month = {1}
}

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