RESUMEN
The structural and electronic properties of zinc clusters (Znn) for a size range of n = 2-15 are studied using density functional theory. The particle swarm optimization algorithm is employed to search the structure and to determine the ground-state structure of the neutral Zn clusters. The structural motifs are optimized using the density functional theory approach to ensure that the structures are fully relaxed. Results are compared with the literature to validate the accuracy of the prediction method. The binding energy per cluster is obtained and compared with the reported literature to study the stability of these structures. We further assess the electronic properties, including the ionization potential, using the all-electron FHI-aims code employing G0W0 calculations, and the G0W0Ð0(1) correction for a few smaller clusters, which provides a better estimation of the ionization potential compared to other methods.
RESUMEN
An HPLC system combining a chemiluminescence detector was applied to estimate the singlet oxygen ((1)O2) generation ability of di-sulfonic phthalocyanine zinc (ZnPcS2 ) isomers. As photosensitizers, ZnPcS2 produces (1)O2 in air-saturated solutions under photoirradiation. The latter reacts with methyl Cypridina luciferin analogue (MCLA) to initiate chemiluminescence. This photoinduced chemiluminescence (PCL) of MCLA provides an easy method for evaluating the isomers' (1)O2 generation ability during a simultaneous HPLC separation procedure. The cis-isomers and trans-isomers of ZnPcS2 show different (1)O2 generation abilities, which are in accordance with differences in their absorption spectra.