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
. Simulation of Individual Atoms in Action. United States: N. p., 2009.
Web.
. Simulation of Individual Atoms in Action. United States.
. 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 = {},
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}
}