TY - JOUR
T1 - Trends in charge transfer and spin alignment of metallocene on graphene
AU - Li, Yuanchang
AU - Chen, Xiaobin
AU - Zhou, Gang
AU - Duan, Wenhui
AU - Kim, Youngkuk
AU - Kim, Minsung
AU - Ihm, Jisoon
PY - 2011/5/31
Y1 - 2011/5/31
N2 - By using the first-principles calculations, geometric, electronic, and magnetic properties of metallocene deposited on graphene are systematically investigated. Among all the metallocenes studied, only cobaltocene exhibits obvious charge transfer. Relatively delocalized e1 orbitals of cobaltocene are responsible for n-type doping of graphene or nanoribbons, as well as for the spin-polarized current along the cobaltocene chains. We also propose that, based on our total energy calculations, cobaltocene may be used as a sensor to detect pentagonal defects in graphene by taking advantage of the rotation of cobaltocene's axis when located above pentagonal defects.
AB - By using the first-principles calculations, geometric, electronic, and magnetic properties of metallocene deposited on graphene are systematically investigated. Among all the metallocenes studied, only cobaltocene exhibits obvious charge transfer. Relatively delocalized e1 orbitals of cobaltocene are responsible for n-type doping of graphene or nanoribbons, as well as for the spin-polarized current along the cobaltocene chains. We also propose that, based on our total energy calculations, cobaltocene may be used as a sensor to detect pentagonal defects in graphene by taking advantage of the rotation of cobaltocene's axis when located above pentagonal defects.
UR - https://www.scopus.com/pages/publications/79961105962
U2 - 10.1103/PhysRevB.83.195443
DO - 10.1103/PhysRevB.83.195443
M3 - Article
AN - SCOPUS:79961105962
SN - 1098-0121
VL - 83
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 19
M1 - 195443
ER -