The effect of the ligand L on the aurophilic Au(I) ⋅⋅⋅Au(I) closed-shell interaction in perpendicular [{ClAuL}(2) ] model systems is investigated. An analogous study of the effect of the halide X (here Cl) exists, and showed a correlation with the softness of the ligand X. In this work, we study the correlation with L=N-heterocyclic carbenes (NHC), cyclic diphosphinocarbenes (PHC), NF(3) , CO, methyl isocyanide CNMe, PF(3) , SH(2) , NH(3) , H(2) O, pyridine, triazene, the carbodiphosphorene model C(PH(3) )(2) , C(3) H(2) , and the related model systems CN(2) or CP(2) . The NHCs yield stronger interactions than PH(3) . The spatial orientation of certain ligands in a "paddle" configuration plays an important role on the strength of the interaction. All are examples on aurophilicity.

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The Ti-NT bandgap can be tuned in a wide range (1.5–3.3 eV) by an easy ion-exchange method using a low concentration (1 wt%) of Cu2+, Ni2+, Co2+, and Fe3+ cations.

Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has not been explored from an atomistic approach. In this work we present numerical strategies to produce and study nanoporous carbon structures, using molecular dynamics simulations and a many-body potential.We designed a heating-quenching procedure in a thermodynamic region bounded by the critical, and triple point densities of carbon to study an ensemble of 1750 atomic arrangements produced at different densities, quench rates, and using graphite and diamond unit cells as precursor structures. All these samples were numerically characterized through the calculation of the free volumes, surface areas, radial distribution functions, and structure factors. We found particularly useful the potential energy dependence with sp 3 hybridization content, to determine structural phases through clustering methods. Three phases were related to graphite-like, sponge-like, and unstable states.We showed that our results are compatible with available experiments and different theoretical schemes, concluding that the use of Tersoff potential is a reliable choice to produce nanoporous structures with low computational cost.