TY - JOUR
T1 - Influence of surface chemistry on the electronic properties of graphene nanoflakes
AU - Chutia, Arunabhiram
AU - Cimpoesu, Fanica
AU - Tsuboi, Hideyuki
AU - Miyamoto, Akira
N1 - Funding Information:
A.C. thanks Prof. Michio Tokuyama and Dr. Ikutaro Hamada for their encouragements during the preparation of this manuscript. A.C. also thanks the allocation of computation time on SGI Altix 3700B at the Advanced Fluid Information Research Center, Institute of Fluid Science, Tohoku University. F.C. acknowledges the support of the grant PCE 174/2007 at UEFISCSU-CNCSIS, Romania.
PY - 2011/2/8
Y1 - 2011/2/8
N2 - Spin polarized density functional theory was employed to investigate the influence of organic functional groups on the electronic properties of graphene nanoflakes (GNF). We found that for OH functionalized GNF, energy gap decreases as the number of layers is increased regardless of the stacking pattern (ABA and AAA). In the case of SH functionalized GNF the energy gap depends on the number of layers and on the stacking pattern. The observed trends were clarified in terms of interactions between π-electron rich beds. Our results bring new insights into engineering the properties of GNFs by modification of their surface chemistry and stacking conformation.
AB - Spin polarized density functional theory was employed to investigate the influence of organic functional groups on the electronic properties of graphene nanoflakes (GNF). We found that for OH functionalized GNF, energy gap decreases as the number of layers is increased regardless of the stacking pattern (ABA and AAA). In the case of SH functionalized GNF the energy gap depends on the number of layers and on the stacking pattern. The observed trends were clarified in terms of interactions between π-electron rich beds. Our results bring new insights into engineering the properties of GNFs by modification of their surface chemistry and stacking conformation.
UR - http://www.scopus.com/inward/record.url?scp=79751528072&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=79751528072&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2010.12.057
DO - 10.1016/j.cplett.2010.12.057
M3 - Article
AN - SCOPUS:79751528072
SN - 0009-2614
VL - 503
SP - 91
EP - 96
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -