Initial surface reactions of TiO(sub 2) atomic layer deposition onto SiO(sub 2) surfaces: Density functional theory calculations

Article Abstract:

A density functional theory study of the initial reaction mechanisms of TiO(sub 2) deposition onto SiO(sub 2) substrate using atomic layer deposition (ALD) is presented. The findings suggests that the concentration and arrangement of different reactive groups on the substrate would strongly dictate the process of film growth during ALD, including film morphology and the growth rate.

Titanium dioxide

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A family of stable silica fullerenes with fully coordinated structures

Article Abstract:

A few well-defined silica fullerenes ranging in size from 20 to 60 Si[O.sub.2] units were analyzed. DFT calculations show that the desired structures have highly energetic stabilities, large HMO-LUMO gaps, and good resistibilities to rupture of insulating capability in external electric fields and these silica fullerenes are a possible polymorph of silica.

Industrial sand, Silica & Silica Sand, Industrial Sand Mining, Electric properties, Silica, Fullerenes

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Structural model of silica nanowire assembled from a highly stable (SiO(sub 2))(sub 8) unit

Article Abstract:

Various calculations on the basis of the density functional theory are performed to study the structural model of silica nanowires assembled from a highly stable (SiO(sub 2))(sub 8) unit. These silica clusters are proved to show high energetic stability and relatively high chemical reactivity.

Atomic properties

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