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Abstracts
We present the results of ab initio calculations of gas adsorption processes on graphene. Static density functional theory framework is used to obtain adsorption energies of several species on a Stone-Wales defected graphene monolayer. The Van der Waals interaction is taken into account by a semi-empirical correction. Sites closer to the defect are found to induce stronger adsorption compared to sites further away, where the graphene crystal structure is intact. The Car-Parrinello ab initio molecular dynamics simulations are performed at high temperatures. CH₃ is found to be stably physisorbed or chemisorbed at 300 K.
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A-142-A-144
Physical description
Dates
published
2016-01
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author
- Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warsaw, Poland
author
- Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warsaw, Poland
References
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Publication order reference
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YADDA identifier
bwmeta1.element.bwnjournal-article-appv129n1a36kz