Physics – Condensed Matter – Materials Science
Scientific paper
2012-03-29
J. Phys. Chem. C, 115 (7), 2969 (2011)
Physics
Condensed Matter
Materials Science
Scientific paper
10.1021/jp109909s
We investigated theoretically the effect of covalent edge functionalization, with organic functional groups, on the electronic properties of graphene nanostructures and nano-junctions. Our analysis shows that functionalization can be designed to tune electron affinities and ionization potentials of graphene flakes, and to control the energy alignment of frontier orbitals in nanometer-wide graphene junctions. The stability of the proposed mechanism is discussed with respect to the functional groups, their number as well as the width of graphene nanostructures. The results of our work indicate that different level alignments can be obtained and engineered in order to realize stable all-graphene nanodevices.
Caldas Marilia J.
Cocchi Caterina
Molinari Elisa
Prezzi Deborah
Ruini Alice
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