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Water Interaction with native defects on rutile nanowire: Ab initio calculations
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10.1063/1.3556276
/content/aip/journal/apl/98/8/10.1063/1.3556276
http://aip.metastore.ingenta.com/content/aip/journal/apl/98/8/10.1063/1.3556276

Figures

Image of FIG. 1.
FIG. 1.

(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.

Image of FIG. 2.
FIG. 2.

Total and partial density of states of rutile nanowire with (a) and (b) .

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

Partial spin charge density distribution of Ti atom at (001) surface of nanowire with O-vacancy (a) without and (b) with water adsorption.

Tables

Generic image for table
Table I.

Defect formation energy of nanowire with neutral point defects of both extreme cases (O-rich and Ti-rich).

Generic image for table
Table II.

Adsorption energy of water molecules on different surfaces of nanowire along the direction.

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/content/aip/journal/apl/98/8/10.1063/1.3556276
2011-02-24
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Water Interaction with native defects on rutile TiO2 nanowire: Ab initio calculations
http://aip.metastore.ingenta.com/content/aip/journal/apl/98/8/10.1063/1.3556276
10.1063/1.3556276
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