Adsorption of O,H and water on stepped SI(100) surface

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1997

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Salman, Saed A

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https://hdl.handle.net/11511/1131

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Graduate School of Natural and Applied Sciences, Thesis

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Adsorption of oxygen and hydrogen on stepped Si(100) surface Salman, SA; Katırcıoğlu, Şenay (1999-06-01) We have investigated the electronic band structure of oxygen and hydrogen adsorbed stepped Si(100) surface using the empirical tight binding method (ETB). The total electronic energies of the O-stepped and H-stepped Si(100) systems are calculated with a limited number of oxygen and hydrogen atoms separately to find out the most probable adsorption sites of the adatoms in the initial stage of oxidation and hydrogenation.
Adsorption of water on single and double layer stepped Si(100) surfaces Katırcıoğlu, Şenay; Erkoc, S (2001-07-01) We have investigated possible water adsorption forms on S-A, D-A and D-B type stepped Si(100) surfaces. Calculations are performed using the empirical tight binding method. Two types of adsorption models of water on stepped Si(100) surfaces have been considered: the dissociative type (H, OH) and the molecular type (H2O). The results of the density of states indicate a dissociative type of water adsorption on S-A, D-A and D-B type stepped Si(100) surfaces.
Adsorption of hydrogen and oxygen on single and double layer stepped Si(100) surfaces Salman, SA; Katırcıoğlu, Şenay; Erkoc, S (2001-06-30) We have investigated the electronic band structure of hydrogen and oxygen adsorbed single and double layer stepped Si(100) surfaces by Empirical Tight Binding (ETB) method. The total electronic energies of the H,O-S-A, D-A, D-B type stepped Si(100) systems are calculated with limited number of hydrogen and oxygen atoms separately to find out the most probable adsorption sites of the adatoms in the initial stage of hydrogenation and oxidation.
Adsorption of H2O on double layer stepped Si(111) surface Katırcıoğlu, Şenay (1997-03-10) We have investigated possible water adsorption forms on stepped Si(111) surface. Calculations have been performed by using the empirical tight-binding method. Two types of adsorption model of water on single layer stepped Si(111) surface have been considered; one of them is the dissociative type (H, OH) and the other is the molecular type (H2O). The total electronic energy and TDOS calculations lead to a dissociative type of adsorption of water on stepped Si(111) surface excluding the molecular type. (C) 19...
Adsorption of water and ammonia on TiO2-anatase cluster models

Önal, Işık; Senkan, Selim (2006-06-15)

Density functional theory (DFT) calculations performed at B3LYP/6-31G** level are employed to study water and ammonia adsorption and dissociation on (101) and (001) TiO2 anatase surfaces both represented by totally fixed and partially relaxed Ti2O9H10 cluster models. PM3 semiempirical calculations were also conducted both on Ti2O9H10 and Ti9O33H30 clusters in order to assess the effect of cluster size. Following dissociation, the adsorption of H2O and NH3 by H-bonding on previously H2O and NH3 dissociated s...

Citation Formats

S. A. Salman, “Adsorption of O,H and water on stepped SI(100) surface,” Middle East Technical University, 1997.