Search results for "Linear combination of atom-centered gaussian-type orbitals"

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First principles modeling of 3d-metal doped three-layer fluorite-structured TiO2 (4,4) nanotube to be used for photocatalytic hydrogen production

2017

This study has been supported by the EC ERA.Net RUS Plus project No. 237 WATERSPLIT, Russian Basic Research Foundation No. 16-53-76019, and additionally by the IMIS2 Program (Latvia). The authors are also indebted to R. A. Evarestov and O. Lisovski for stimulating discussions as well as to A. Chesnokov for technical assistance.

NanotubeMaterials scienceHydrogenBand gapInorganic chemistrychemistry.chemical_elementLinearized augmented cylindrical waves02 engineering and technology010402 general chemistry01 natural sciencesCondensed Matter::Materials SciencePhotocatalysisInstrumentationDopantDoping:NATURAL SCIENCES::Physics [Research Subject Categories]021001 nanoscience & nanotechnologyCondensed Matter Physics0104 chemical sciencesSurfaces Coatings and FilmschemistryLinear combination of atomic orbitalsLinear combination of atom-centered gaussian-type orbitalsFluorite-structured titania nanotubesPhysical chemistryWater splittingDensity functional theoryBand-gap engineering0210 nano-technologyVacuum

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PEPhysical Sciences and Engineering
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