Superatom Molecular Orbitals of Endohedral C.

Understanding superatom molecular orbital (SAMO) states in fullerene derivatives has been in the limelight ever since the first discovery of SAMOs owing to the fundamental interest in this topic as well as to the possible applications in molecular switches and other organic electronics. Nevertheless, very few reports have been published on SAMO states of larger fullerenes so far. Using density functional theory, we attempt to partially remedy this situation by presenting a study on SAMO states in C and its Ca and Sc endohedrally doped derivatives, comparing results with previous relevant findings for C.

Medium dependent optical response in ultra-fine plasmonic nanoparticles.

We study the influence of media on the interaction of ultra-fine plasmonic nanoparticles (≤ 8 nm) with radiation. The important role of the surface layer of the nanoparticles, with properties that differ from the ones in the inner part, is established. Using an atomistic representation of the nanoparticle material and its interaction with light, we find a highly inhomogeneous distribution of the electric field inside and around the particles.

Charge-transfer plasmons of complex nanoparticle arrays connected by conductive molecular bridges.

Charge-transfer plasmons (CTP) in complexes of metal nanoparticles bridged by conductive molecular linkers are theoretically analysed using a statistic approach. The applied model takes into account the kinetic energy of carriers inside the linkers including its dissipation and the Coulomb energy of the charged nanoparticles. The plasmons are statistically investigated for systems containing a large number of complexes of bridged nanoparticles of realistic sizes generated using a simplified molecular dynamics algorithm, where the geometries of the complexes are dependent on the rate of connection of the linkers with the nanoparticles.

Thermal degradation of optical resonances in plasmonic nanoparticles.

The dependence of plasmon resonance excitations in ultrafine (3-7 nm) gold nanoparticles on heating and melting is investigated. An integrated approach is adopted, where molecular dynamics simulations of the spatial and temporal development of the atoms constituting the nanoparticles generate trajectories out of which system conformations are sampled and extracted for calculations of plasmonic excitation cross sections which then are averaged over the sample configurations for the final result. The calculations of the plasmonic excitations, which take into account the temperature- and size-dependent relaxation of the plasmons, are carried out with a newly developed Extended Discrete Interaction Model (Ex-DIM) and complemented by multilayered Mie theory.

Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering.

A theoretical and experimental study of the gas phase and liquid acetic acid based on resonant inelastic x-ray scattering (RIXS) spectroscopy is presented. We combine and compare different levels of theory for an isolated molecule for a comprehensive analysis, including electronic and vibrational degrees of freedom. The excitation energy scan over the oxygen K-edge absorption reveals nuclear dynamic effects in the core-excited and final electronic states.

Vibrational resonant inelastic X-ray scattering in liquid acetic acid: a ruler for molecular chain lengths.

Quenching of vibrational excitations in resonant inelastic X-ray scattering (RIXS) spectra of liquid acetic acid is observed. At the oxygen core resonance associated with localized excitations at the O-H bond, the spectra lack the typical progression of vibrational excitations observed in RIXS spectra of comparable systems. We interpret this phenomenon as due to strong rehybridization of the unoccupied molecular orbitals as a result of hydrogen bonding, which however cannot be observed in x-ray absorption but only by means of RIXS.

Refractive index sensing with optical bound states in the continuum.

We consider refractive index sensing with optical bounds states in the continuum (BICs) in dielectric gratings. Applying a perturbative approach we derived the differential sensitivity and the figure of merit of a sensor operating in the spectral vicinity of a BIC. Optimisation design approach for engineering an effective sensor is proposed.

Comparative Analysis of Methods for Enhancement of the Photostability of CdTe@TGA QD Colloid Solutions.

The employment of colloid quantum dots in a number of applications is limited by their instability under light irradiation. Additional methods of photostability enhancement of UV+visible-irradiated TGA-stabilized CdTe quantum dots are investigated. Photostability enhancement was observed via either addition of sodium sulphite in the role of chemical oxygen absorber or addition of 1% gelatin, or, finally, by additional stabilization by bovine serum albumine (BSA).