Density-functional study of Au–Cu binary clusters of small size (n=6): Effect of structure on electronic properties

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

“…It is believed that the copper impurity might have some influence on the structural, physical and chemical properties of Au-Cu bimetallic clusters. Some experimental and theoretical reports on the gold-copper bimetallic clusters have already been published [8][9][10][11]. The ground states and equilibrium geometries of Au n -and Au n-1 Cu -(n = [13][14][15][16][17][18][19] were obtained using DFT with plane waves and Gaussian basis sets [8].…”

“…The structures of the lowest energy bimetallic clusters exhibit primarily icosahedral packing, with (CuAu) M and (CuAu 3 ) M clusters tending to form layered structures and (Cu 3 Au) M clusters showing greater Cu-Au mixing. The electronic property variation with structure and composition of Au-Cu binary clusters of size n = 6 have been studied by DFT [11]. The Au 6 , Cu 6 and binary clusters (with the formula Au x Cu 6-x , x = 1-5) prefer to minimize to the triangular structures.…”

Static polarizabilities and optical absorption spectra of gold clusters (Aun,n=2–14and 20) from first principles

“…Among the issues considered were the size dependence and anisotropy of the static dipole polarizabilities 35,38,[74][75][76][77][78][79] and the features of the absorption and vibronic spectra. 71,72,[80][81][82][83][84][85][86][87][88][89][90] Most of these studies were performed within the framework of density functional theory ͑DFT͒ and time-dependent DFT ͑TDDFT͒, and some using quantum chemistry techniques such as coupled cluster and configuration interaction methods. All the theoretical explorations for the absorption spectra of Au n clusters have so far focused on a single size or a set of clusters in a narrow size range.…”

Electronic and Structural Properties of Neutral, Anionic, and Cationic Rh x Cu4−x (x = 0–4) Small Clusters: A DFT Study

“…The physical and chemical properties of the clusters are also largely determined by their size and shapes and have been the subject of both experimental and theoretical investigations [2]. Although advances have been made in experimental chemistry and physics to produce measurable quantities of size-selected clusters either in free form or on supports, the abilities to directly explore and assign cluster geometries and discriminate between possible isomers are lagging behind.…”

“…Theoretical and computational studies, mainly based on density functional theory (DFT) methodologies represent the realistic way to determine electronic structures, geometries, and energies of small metallic clusters and perhaps filling the gaps. Direct calculations on small clusters and minimization of their total energy with respect to all the atomic positions have been made feasible [2][3][4][5]. The investigation of the properties of small clusters is also of fundamental importance due to their applications in surface nano structuring [6].…”