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Quantum chemical simulations of water adsorption on a diamond (100) surface with vacancy defects |
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| Authors: | N. A. Lvova O. Yu. Ananina |
| Affiliation: | 1. Technological Institute for Superhard and New Carbon Materials, Troitsk, Moscow, 142190, Russia 2. Moscow Institute of Physics and Technology (State University), Dolgoprudny, Moscow oblast, 141700, Russia 3. Zaporizhzhya National University, Zaporozhye, 69600, Ukraine |
| Abstract: | Results from quantum chemical calculations of the structural, electronic, and energy characteristics of the chemisorption of water on a diamond C(100)-(2 × 1) surface with a vacancy defect are presented. The metastable state of the surface with an adsorbed H2O molecule and possible configurations of the surface with adsorbed -H and -OH water dissociation fragments are described. It is shown that the presence of a vacancy on the surface decreases the activation energy of the dissociative adsorption of a water molecule. |
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