N-doped direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) and MD-simulation
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In this paper, the electronic and mechanical properties of Nitrogen (N) doped (6,1) single walled carbon nanotube (SWCNT) is analysed based on the first principles density functional theory (DFT) and Molecular dynamic (MD) calculation. A systematic N-doping on... ...
