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(a) Side view and (b) cross-section view of nanowire oriented along the direction with a lateral size of . Ti and O atoms are represented by green and red spheres, respectively.
Total and partial density of states of rutile nanowire with (a) and (b) .
Single water molecule adsorbed on (001) surface. (a, b) , (c, d) and (e, f) represent wire without defects, O-vacancy, and Ti-vacancy, respectively, before and after relaxation. Ti, O, and H atoms are represented by green, red, and blue spheres, respectively.
Partial spin charge density distribution of Ti atom at (001) surface of nanowire with O-vacancy (a) without and (b) with water adsorption.
Defect formation energy of nanowire with neutral point defects of both extreme cases (O-rich and Ti-rich).
Adsorption energy of water molecules on different surfaces of nanowire along the direction.
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