Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: K1.00244 : Ab initio Calculations of Geometric and Electronic Structure of Graphene-Au System
Author:
Structural and electronic properties of graphene with one gold
atom at top
were calculated using the Full-Potential Augmented Plane Waves
with Local
Orbitals Method and the local density approximation (LDA), within
the
Density Functional Theory. For the calculations, we use a 3x3x1
supercell of
graphene, calculating the stability of the system with the gold
atom at
three different sites: Hole, Bridge and Top sites. For each site,
the atoms
are relaxed minimizing forces. An analysis of the structural
properties is
performed for each site, calculating the density of states (DOS). A
comparison with pure graphene is realized.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.K1.244
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