Here we formulate equations based solely on empirical Hammett substituent constants to predict the redox potentials for electronic excited state of boron-dipyrromethene (BODIPY) dyes. We utilized computational, spectroscopic, and electrochemical techniques toward characterizing effect substitution at positions C2, C6, C8 1,3,5,7-tetramethyl BODIPY core. Working with a library 100 dyes, found that highest occupied molecular orbital (HOMO) energies calculated B3LYP 6-31g(d) level correlated...

Amorphous titanium dioxide (a-TiO2) is widely used as a coating material in applications such electrochemistry and self-cleaning surfaces where its interface with water has central role. However, little known about the structures of a-TiO2 surface aqueous interface, particularly at microscopic level. In this work, we construct model via cut-melt-and-quench procedure based on molecular dynamics simulations deep neural network potentials (DPs) trained density functional theory data. After...

We investigate the solvation structure of flat and stepped MgO(001) in neutral liquid water using ab initio molecular dynamics based on a hybrid density functional with dispersion corrections. Our simulations show that MgO surface is covered by densely packed layer mixed intact dissociated adsorbed molecules planar arrangement strong intermolecular H-bonds. The dissociation fractions this are >20% >30% surfaces, respectively. Slightly above first layer, we observe metastable OH...

The nature of electron transfer across metal oxide–water interfaces depends significantly on the band gap oxide and its edge energies relative to potentials relevant aqueous redox couples. Here we focus water interface with MgO, a prototypical wide whose conduction is close in energy that water. We investigate behavior an excess at out equilibrium near using ab initio molecular dynamics based hybrid density functional theory. Our simulations show under conditions (donated by Al impurity MgO)...

Hole states at the surface of hematite (α-Fe2O3) are highly influential in material's performance as a photoanode for oxygen evolution reaction. Zn-doping is known to both lower overpotential and introduce hole carriers near surface. In this work, aqueous interface (0001) were characterized using density functional theory-based ab initio molecular dynamics (AIMD) together with hybrid theory (DFT) calculations electronic structure. PBE0 12% exact exchange Zn-doped slabs vacuum revealed state...

A plasmonic sensing system that allows the excitation of localized surface plasmon resonance (LSPR) by individual waveguide modes is presented conceptually and experimentally. Any change in local environment gold nanoparticles (AuNPs) alters degree coupling between LSPR a polymer slab waveguide, which then modulates transmission-output signal. In comparison to conventional sensors, this less susceptible optical noise positional variation signals. Moreover, it enables more freedom...

Electrons and ions at metal oxide–water interfaces have a critical role in many phenomena applications, thus making their properties of considerable interest. We here investigate the behavior lithium impurity water interface with Li-doped SiO2 using hybrid density functional based ab initio molecular dynamics simulations. find that excess electron donated by dopant localizes on surface silicon atom is partially solvated aqueous interface. While position does not change during our ∼60 ps...

The frequency of localized surface plasmon resonance (LSPR) displayed by gold nanoparticles (AuNPs) redshifts as a function their local refractive index, which renders them valuable transducers for sensing applications. An ensemble hypothesis is presented herein, along with spectroscopic evidence, using the biotin–streptavidin system on immobilized AuNPs to interpret decrease in line width (ELW) consistently observed upon functionalization plasmonic and subsequent analyte binding. These...

A strip-loaded channel waveguide was fabricated by deposition of Au nanoparticles (AuNPs) in a thin strip via organometallic chemical vapor on top polystyrene slab waveguide. The beam confinement is demonstrated experimentally, despite the absence classical closed layer for loading. AuNP density conditions plasmonic-waveguide hybrid transmission devices are discussed.