Long structures of H2O molecules adsorbed on the V2O5(0 0 1) surface. A DFT + U study including van der Waals interactions
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137408
Abstract: Abstract Long structures of H2O molecules adsorbed along the valleys of the V2O5(0 0 1) surface have been identified and studied, using density functional theory including van der Waals interactions. Present research reveals that adsorption of H2O… read more here.
Keywords: v2o5 surface; surface; structures h2o; long structures ... See more keywords
Raman intensity enhancement of molecules adsorbed onto HfS2 flakes up to 200 layers.
Sign Up to like & getrecommendations! Published in 2019 at "Nanoscale"
DOI: 10.1039/c8nr07185c
Abstract: Newly emerging two-dimensional transition metal dichalcogenide HfS2 has received considerable attention recently due to its ultrahigh photoresponsivity, well-balanced carrier mobility and an appropriate band gap which offer potential in electronic and optoelectronic devices. In this… read more here.
Keywords: hfs2; raman; flakes 200; 200 layers ... See more keywords
Field-induced structural control of COx molecules adsorbed on graphene
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DOI: 10.1063/1.5029510
Abstract: Using the density functional theory combined with both the van der Waals correction and the effective screening medium method, we investigate the energetics and electronic structures of CO and CO2 molecules adsorbed on graphene surfaces… read more here.
Keywords: field induced; structural control; field; induced structural ... See more keywords
Optical and electronic properties of croconates dye molecules adsorbed on TiO2 brookite nanocluster for dye sensitized solar cells application
Sign Up to like & getrecommendations! Published in 2020 at "Materials Express"
DOI: 10.1166/mex.2020.1848
Abstract: Density functional theory simulations were employed to explore the geometric, electronic and optical properties of two croconate dye molecules adsorbed on TiO2 brookite nanocluster. The calculations were based on determination of conjugate length, absorption spectra… read more here.
Keywords: dye molecules; brookite nanocluster; adsorbed tio2; tio2 brookite ... See more keywords