G0W0G_0W_0 Ionization Potentials of First-Row Transition Metal Aqua Ions

We report computations of the vertical ionization potentials within the $GW$ approximation of the near-complete series of first-row transition metal (V-Cu) aqua ions in their most common oxidation states, i.e. V$^{3+}$, Cr$^{3+}$, Cr$^{2+}$, Mn$^{2+}$, Fe$^{3+}$, Fe$^{2+}$, Co$^{2+}$, Ni$^{2+}$, and Cu$^{2+}$. The $d$-orbital occupancy of these systems spans a broad range from $d^2$ to $d^9$. All the structures were first optimized at the density functional theory level using a large cluster of explicit water molecules that are embedded in a continuum solvation model. Vertical ionization potentials were computed with the one-shot $G_0W_0$ approach on a range of transition metal ion clusters (6, 18, 40, and 60 explicit water molecules) wherein the convergence with respect to the basis set size was evaluated using the systems with 40 water molecules. We assess the results using three different density functional approximations as starting points for the vertical ionization potential calculations, namely $G_0W_0$@PBE, $G_0W_0$@PBE0, and $G_0W_0$@r$^2$SCAN. While the predicted ground-state structures are similar with all three exchange-correlation functionals, the vertical ionization potentials were in closer agreement with the experiment when using the $G_0W_0$@PBE0 and $G_0W_0$@r$^2$SCAN approaches, with the r2SCAN based calculations being significantly less expensive. Computed bond distances and vertical ionization potentials for all structures were compared with available experimental data and are in good agreement

Interaction of nanodiamonds with water: Impact of surface chemistry on hydrophilicity, aggregation and electrical properties

In recent decades, nanodiamonds (NDs) have earned increasing interest in a wide variety of research fields, thanks to their excellent mechanical, chemical, and optical properties, together with the possibility of easily tuning their surface chemistry for the desired purpose. According to the application context, it is essential to acquire an extensive understanding of their interaction with water in terms of hydrophilicity, environmental adsorption, stability in solution, and impact on electrical properties. In this paper, we report on a systematic study of the effects of reducing and oxidizing thermal processes on ND surface water adsorption. Both detonation and milled NDs were analyzed by combining different techniques. Temperature-dependent infrared spectroscopy was employed to study ND surface chemistry and water adsorption, while dynamic light scattering allowed the evaluation of their behavior in solution. The influence of water adsorption on their electrical properties was also investigated and correlated with structural and optical information obtained via Raman/photoluminescence spectroscopy. In general, higher oxygen-containing surfaces exhibited higher hydrophilicity, better stability in solution, and higher electrical conduction, although for the latter the surface graphitic contribution was also crucial. Our results provide in-depth information on the hydrophilicity of NDs in relation to their surface chemical and physical properties, by also evaluating the impacts on their aggregation and electrical conductance

Fabrication of quantum emitters in aluminium nitride by Al-ion implantation and thermal annealing

Single-photon emitters (SPEs) within wide-bandgap materials represent an appealing platform for the development of single-photon sources operating at room temperatures. Group III- nitrides have previously been shown to host efficient SPEs which are attributed to deep energy levels within the large bandgap of the material, in a way that is similar to extensively investigated colour centres in diamond. Anti-bunched emission from defect centres within gallium nitride (GaN) and aluminium nitride (AlN) have been recently demonstrated. While such emitters are particularly interesting due to the compatibility of III-nitrides with cleanroom processes, the nature of such defects and the optimal conditions for forming them are not fully understood. Here, we investigate Al implantation on a commercial AlN epilayer through subsequent steps of thermal annealing and confocal microscopy measurements. We observe a fluence-dependent increase in the density of the emitters, resulting in creation of ensembles at the maximum implantation fluence. Annealing at 600 {\deg}C results in the optimal yield in SPEs formation at the maximum fluence, while a significant reduction in SPE density is observed at lower fluences. These findings suggest that the mechanism of vacancy formation plays a key role in the creation of the emitters, and open new perspectives in the defect engineering of SPEs in solid state.Comment: 11 pages, 7 figure

Efficient fabrication of high-density ensembles of color centers via ion implantation on a hot diamond substrate

Nitrogen-Vacancy (NV) centers in diamond are promising systems for quantum technologies, including quantum metrology and sensing. A promising strategy for the achievement of high sensitivity to external fields relies on the exploitation of large ensembles of NV centers, whose fabrication by ion implantation is upper limited by the amount of radiation damage introduced in the diamond lattice. In this works we demonstrate an approach to increase the density of NV centers upon the high-fluence implantation of MeV N2+ ions on a hot target substrate (>550 {\deg}C). Our results show that, with respect to room-temperature implantation, the high-temperature process increases the vacancy density threshold required for the irreversible conversion of diamond to a graphitic phase, thus enabling to achieve higher density ensembles. Furthermore, the formation efficiency of color centers was investigated on diamond substrates implanted at varying temperatures with MeV N2+ and Mg+ ions revealing that the formation efficiency of both NV centers and magnesium-vacancy (MgV) centers increases with the implantation temperature.Comment: 12 pages, 5 figure

Cohesive properties of alkali halides

We calculate cohesive properties of LiF, NaF, KF, LiCl, NaCl, and KCl with ab-initio quantum chemical methods. The coupled-cluster approach is used to correct the Hartree-Fock crystal results for correlations and to systematically improve cohesive energies, lattice constants and bulk moduli. After inclusion of correlations, we recover 95-98 % of the total cohesive energies. The lattice constants deviate from experiment by at most 1.1 %, bulk moduli by at most 8 %. We also find good agreement for spectroscopic properties of the corresponding diatomic molecules.Comment: LaTeX, 10 pages, 1 figure, accepted by Phys. Rev.

Lucio D'ambra : il cinema

Analisi dell'attività cienmatografica dello sceneggiatore, regista, produttore, nonché critico e teorico cinematografico Lucio d'Ambr

Lucio D'ambra : il cinema

Analisi dell'attività cienmatografica dello sceneggiatore, regista, produttore, nonché critico e teorico cinematografico Lucio d'Ambr