Title
Doping effect on the adsorption of <tex>$NH_{3}$</tex> molecule onto graphene quantum dot : from the physisorption to the chemisorptionDoping effect on the adsorption of <tex>$NH_{3}$</tex> molecule onto graphene quantum dot : from the physisorption to the chemisorption
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Condensed Matter Theory
Publication type
article
Publication
New York, N.Y. :American Institute of Physics,
Subject
Physics
Source (journal)
Journal of applied physics / American Institute of Physics. - New York, N.Y., 1937, currens
Volume/pages
114(2013):12, p. 1-7
ISSN
0021-8979
1089-7550
0021-8979
Article Reference
124307
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The adsorption of ammonia molecule onto a graphene hexagonal flake, aluminum (Al) and boron (B) doped graphene flakes (graphene quantum dots, GQDs) are investigated using density functional theory. We found that NH3 molecule is absorbed to the hollow site through the physisorption mechanism without altering the electronic properties of GQD. However, the adsorption energy of NH3 molecule onto the Al- and B-doped GQDs increases with respect GQD resulting chemisorption. The adsorption of NH3 onto the Al-doped and B-doped GQDs makes graphene locally buckled, i.e., B-doped and Al-doped GQDs are not planar. The adsorption mechanism onto a GQD is different than that of graphene. This study reveals important features of the edge passivation and doping effects of the adsorption mechanism of external molecules onto the graphene quantum dots. (C) 2013 AIP Publishing LLC.
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