Structural and Transport Properties of Silicon Nanowires and Carbon Nanotubes
نویسندگان
چکیده
y (1) Si nanowire models were constructed by density functional theory (DFT) using PBE atom potentials with spin polarization. Hydrogen atoms were used to terminate the surface silicon atoms of the nanowire. When the surface silicon atoms on nanowire were fully terminated by hydrogen atoms, the H/Si ratio was 0.92 (Fig.1 (a)) and when the surface silicon atoms were not maximally saturated, the H/Si ratios were 0.75 and 0.53. x
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