Twist-boat conformation in graphene oxides.
We have investigated the structural, electronic, and vibrational properties of graphene oxide based on first-principles density-functional calculations. A twist-boat conformation is identified as the energetically most favorable nonmetallic configuration for fully oxidized graphene. The calculated Raman G-band blue shift is in very good agreement with experimental observations. Our results provide important insight into structural and electronic characteristics that are useful for further development of graphene-based nanodevices.
Department of Physics & Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, USA.
Duminda K
DK
Samarakoon
Xiao-Qian
XQ
Wang
D006108:Graphite / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry*; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
D010087:Oxides; D006108:Graphite