2015/12/29 by Ngoc Thanh Thuy Tran, Shih-Yang Lin, Tran, Ngoc Thanh Thuy +5
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1512.08693
19 pages, 4 figures
arxiv created 2015/12/29 · arxiv updated 2015/12/31
Chemical bondings of graphene oxides with oxygen concentration from 1% to 50% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds. They are very sensitive to the changes in oxygen concentration and distributions. There exists five types of π bondings during the variation from the full to vanishing adsorptions, namely the complete termination, the partial suppression, the 1D bonding, the deformed planar bonding, and the well-behaved one. They can account for the finite and gapless characteristics, corresponding to the O-concentrations of >25% and <3%, respectively. The feature-rich chemical bondings dominate band structures and density of states, leading to diverse electronic properties.