Coordinates of the low-lying energy Agn isomers and the Agn-Tyr complexes

Noble metal clusters with a size around the Fermi wavelength of electrons display quantum confinement effects and properties such as photoluminescence, two-photon absorption, and second and third-harmonic generation. As a result of these unique features, noble metal clusters are increasingly gaining popularity in optics and catalysis. Being highly reactive, it is standard practice to use capping agents to stabilize them.
This dataset contains the structural parameters for the low-lying energy Agn isomers and the Agn-Tyr complexes from n = 3–12, all fully optimized at the B3PW91 functional combined with the def2-TZVP basis set. The structural parameters were obtained using a global search strategy combined with DFT calculations to explore the potential energy surface of clusters of atoms and molecules., We determine the putative global minima for the bare Agn (n = 3–12) clusters and the corresponding Agn-Tyr complexes via the GLobal Optimization of MOlecular Systems (GLOMOS). GLOMOS is a code written in Python that, through different strategies, can explore the potential energy surface of atomic and molecular clusters by evaluating the energy through electronic structure codes. The global optimization strategy choice was a stochastic approach. GLOMOS generates trial structures with random atomic coordinates, ensuring all the atoms meet a proximity criterion and form a bonded assembly. To minimize the possibility of collapse into a funnel associated with a dominant morphology, GLOMOS generates trial structures with different morphological patterns. GLOMOS identifies and discriminates the equivalent configurations via the Ultrafast Shape-Recognition Algorithm with Mass Ponderation (USRAMP).
The local optimization of the test structures Agn was done in two steps. All trial structures were..., Use Molden, VESTA (Visualization for Electronic and STructural Analysis), Avogadro, or any molecular visualization program.,