Browsing by Subject "Electronic-structure"
Now showing items 1-6 of 6
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(American Chemical Society, 2016)Expanding the versatility of well-defined clusters seeking distinctive physical and chemical behavior in a rational manner is a relevant issue in the design of functional nanostructures. Superatomic clusters through the ...
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(American Chemical Society, 2015)The spectroscopic, electrochemical, and photophysical properties of the new complex [P,N-{(C6H5)(2)(C5H4N)-P}Re(CO)(3)Br] are reported. The UV-vis spectrum in dichloromethane shows an absorption maximum centered at 315 rim ...
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(Royal Soc Chemistry, England, 2021)A theoretical study of the Mn trimer adsorbed on the noble metal surfaces Au(111) and Cu(111) is reported. The calculations were performed using first-principles methods within the density functional theory and the generalized ...
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(Royal Soc Chemistry, England, 2021)In this work, we describe the photoisomerization of facial rhenium(I) tricarbonyl complexes bearing P,Nbidentate pyridyl/phosphine ligands with different chelating rings and anions: RePNBr, RePNTfO, and RePNNBr, which ...
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(Elsevier, 2015)A series of zinc phthalocyanine dyes with different electron-donating and electron-withdrawing substituents and using the COOH as the anchor group that interacts with the semiconductor (TiO2) surface, were studied employing ...
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(Royal Society of Chemistry, 2020)Here we aim to explore the nature of the forces governing the adsorption of gold-phthalocyanine on gold substrates. For this, we designed computational models of metal-free phthalocyanine and gold-phthalocyanine deposited ...