Twist-boat conformation in graphene oxides.
نویسندگان
چکیده
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.
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عنوان ژورنال:
- Nanoscale
دوره 3 1 شماره
صفحات -
تاریخ انتشار 2011