The calculations of local reactivity descriptors, the electron donor Fukui function f(-)(r), the average local ionization energy Ī(r), the Fukui function dual descriptor f((2))(r), and the electron acceptor Fukui function f(+)(r) for α-tocopherol, the main biologically active form of vitamin E for antioxidant reactions in phospholipid membranes, is presented. The calculations are performed at B3LYP/6-311++G** level of theory in the gas-phase. The obtained results indicate that the most preferred sites for donating electron in a reaction with radical or oxidizing molecule are associated mostly with π electrons above and below the aromatic part of the α-tocopherol chromanol ring. The most reactive sites for accepting electrons are associated with the leaving H(9) atom in the extension of the phenolic OH bond on the α-tocopherol chromanol ring plane, in the place where the formation of H-bond of the precursor complex between approaching reactive oxygen radical and phenolic OH group of α-tocopherol could be expected. The separated reactive sites in α-tocopherol suggest that the proton and electron, along with the hydrogen atom transfer (HAT) process, could also be transferred to different proton and electron acceptors as in bidirectional proton coupled electron transfer (PCET) reactions. The results presented in this paper suggest that large charge redistribution and significant π-π interactions may be expected in antioxidant reactions of α-tocopherol.

Alternative materials that can potentially replace Au and Ag in plasmonics and broaden its application potential have been actively investigated over the last decade. Cu and Al have been usually overlooked as plasmonic material candidates because they are prone to oxidisation. In this work the plasmonic performance of Cu and Al is investigated using numerical simulations of different nanostructures (spheres, cubes, rods and particle dimers) and taking into account the presence of oxidisation. It is shown that geometry can play a dominant role over material properties and the performance of Cu and Al becomes comparable to that of Ag and Au for systems of non-spherical particles and strong electromagnetic coupling among particles. This observation is experimentally confirmed by the fabrication and characterisation of Cu and Al metal island films. Optical characterisation of the samples reveals a comparable performance of these metals to that obtained for Ag and Au and suggests that Cu and Al metal island films can offer an efficient low-cost platform for solar energy harvesting, as shown in water vapour generation proof of concept experiments.

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Application of electric field and moderately elevated temperature is depleting the side facing anode from alkali present in glasses. The change of composition of the treated glass results in variation of refractive index depth profile within the treated glass. Spectroscopic ellipsometry is employed for characterization of optical properties of glass treated in different conditions. The results of optical characterization are verified by secondary ion mass spectroscopy. It is found that the refractive index profile obtained from ellipsometry has maximum value higher than the one of untreated glass. Obtained refractive index profiles are in very good agreement with concentration profiles.

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