Geometric evolution, stability trend and electronic properties of rhenium-doped gold clusters

Rapid 3D roll-up of gas-phase planar gold clusters and affinity and alienation for Mg and Ge: A theoretical study of MgGeAun (n=1–12) clusters

“…( Shao et al., 2012 ), and Sui et al. ( Sui et al., 2014 ), and also confirmed by Goldsmith et al. ( Goldsmith et al., 2019 ).…”

“…It is shown that different doping atom types and different atomic numbers have different effects on the planar structure of small-sized gold clusters. Our previous work on bromine-atom-doped gold clusters confirmed that, for the ground state clusters, the transition from 2D to 3D structures starts with Au 5 Br ( Zhu et al., 2021 ), while other studies have shown that Au 10 Re ( Sui et al., 2014 ), Au 8 Be ( Chen et al., 2011 ), Au 4 La ( Zhao et al., 2010 ), Au 3 Bi ( Zhang et al., 2019 ), Au 3 C ( Yan et al., 2013 ), Au 9 Mn ( Zhang et al., 2012 ), Au 8 V ( Nhat and Nguyen, 2011 ), Au 11 Sc ( Ge et al., 2010 ), Au 3 Ti, Au 5 Ti and Au 7 Ti ( Toprek and Koteski, 2016 ) are the critical sizes for such 3D "roll-up." The study of doped gold clusters with two same atoms has also been studied, for example, Ca 2 Au n , Be 2 Au n , Cu 2 Au n , Ag 2 Au n , Si 2 Au n , P 2 Au n , Na 2 Au n , Mg 2 Au n .…”

Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles

“…The configuration of Au 3 M (M = Sc, Y, and Lu) is similar to Au 3 La, Au 3 Al, and Au 3 Ti . Conversely, all stable structures of Au 3 Rh, Au 3 Pt, Au 3 Cu, Au 3 Ni, Au 3 Pd, Au 3 Si, Au 3 Fe, Au 3 Re, and Au 3 Mo are quadrilateral configurations in which the doptants occupy one apex of the quadrilateral. Consequently, each dopant metal forms their preferable structures in their fashion.…”

Simulation-Based Optical Spectra Analyses and Synthesis of Highly Monodispersed Mn-Doped ZnSe Nanocrystal

“…7,[34][35][36] The general gradient approximation (GGA) 37 in the PerdewWang exchange-correlation functional (PW91) 38 is chosen in the calculations during geometry optimization. A double-numerical basis set plus d-functions (DND) are adopted for the description of the electronic wave functions.…”