Journal article
Simulations of Multi-atom Vacancies in Diamond
MRS proceedings, v 978, pp 231-236
2006
Abstract
Multi-atom vacancies and pores in diamond-structured carbon phases play an important role in carbon sieves and carbon based storage. The size and shape of pores have a profound effect on the energetics of adsorptive storage. We are modeling large numbers of vacancy configurations with a combination of ab initio density functional theory (DFT), tight binding DFT and simpler methods based on Brenner-potentials and modified Brenner potentials. The more accurate calculations serve as the basis of the parametrization which is then used in lattice Monte Carlo simulations on more complex vacancies. The results will be put in the context of SiC-derived porous carbon materials with the purpose to explore basic questions of energetics in porous carbons.
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Details
- Title
- Simulations of Multi-atom Vacancies in Diamond
- Creators
- Istvan Laszlo - aszlo@eik.bme.hu, Budapest Technical University, Institute of Physics, Budapest H-1111, HungaryMiklos Kertesz - ertesz@georgetown.edu, Georgetown University, Chemistry Department, 37th and O Streets, NW, Was hington, DC, 20057-1227, United StatesYury Gogotsi - g36@drexel.edu, Drexel University, Department of Mateirals Science and Engineering, Philadelphia, PA, 19104, United States
- Contributors
- R Devanathan (Editor)M.J Caturla (Editor)A Kubota (Editor)A Chartier (Editor)S Phillpot (Editor)
- Publication Details
- MRS proceedings, v 978, pp 231-236
- Publisher
- Cambridge University Press; New York, USA
- Number of pages
- 6
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Scopus ID
- 2-s2.0-41549095116
- Other Identifier
- 991014969852504721