High resolution study of the (0, 0) and (1, 1) bands of the A0u+-X0g+ system of Au2

Structural, electronic and magnetic properties of small gold clusters with a copper impurity

“…Furthermore, the calculated bond lengths, binding energies and vertical ionization potentials for Au 2 and Cu 2 clusters in our work were 2.487 Å , 2.426 eV, 9.380 eV and 2.222 Å , 2.110 eV, 8.155 eV, respectively. These results are in good agreement with the experimental values of 2.473 Å , 2.306 ± 0.005 eV, 9.400 ± 0.02 eV for Au 2 [22] and 2.220 Å , 1.995 ± 0.05 eV, 7.980 ± 0.02 eV for Cu 2 [23]. Therefore, we are confident that the adopted computational method is reliable and accurate enough for the study of these Au n Cu clusters.…”

VIBRATIONAL MODES IN SMALL Agn, Aun CLUSTERS: A FIRST PRINCIPLE CALCULATION

“…When the binding energy and bond length are compared the available experimental data for Au 2 in Table 1, 23,24 LDA results are closer to the experimental data than GGA results. We can say that our results are in agrement with experimental data.…”

Structural, electronic, bonding, magnetic, and optical properties of bimetallic [RunAum]0/+ (n + m ≤ 3) clusters

“…100 Noteworthy is the excellent agreement of the spectroscopic constants calculated at the PBE0/Def2-QZVPP level of theory (Table 1) to those obtained by combined experimental and theoretical calculations. [98][99][100] These benchmark calculations indicate that the PBE0/Def2-QZVPP computational protocol performs well giving reliable results for the spectroscopic parameters of small ruthenium and gold clusters, thereby we inclined to use it for the study of the bimetallic Figure S1, whereas selected electronic parameters have been collected in Table 2.…”

“…From these studies, a equilibrium bond length of r e 5 2.62 Å and a dissociation energy of D e 5 2.32(21) eV were obtained. 98,99 The vibrational frequency of the ground state of Au 2 þ was theoretically calculated to be x e 5 177 cm 21 . 100 Noteworthy is the excellent agreement of the spectroscopic constants calculated at the PBE0/Def2-QZVPP level of theory (Table 1) to those obtained by combined experimental and theoretical calculations.…”