Publication
Title
Adsorption of small molecules on graphene
Author
Abstract
We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment.
Language
English
Source (journal)
Microelectronics journal. - Luton
Publication
Luton : 2009
ISSN
0026-2692
Volume/pages
40:4/5(2009), p. 860-862
ISI
000265870200058
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Project info
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 18.06.2009
Last edited 17.12.2017
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