Density functional investigation on structural and electronic properties of small bimetallic Pb n Ag n (n=2–12) clusters

Density Functional Theory Study of Structural Evolution, Relative Stability, and Electronic Properties of SnnAln (n = 2–12) Clusters

“…This phenomenon also frequently occurs during the structural evolution of Pb‐Cu [ 15 ] and Pb‐Ag [ 16 ] clusters. It is believed that the Cu and Ag atoms in the Pb n Cu n and Pb n Ag n clusters tend to gather in the geometric center of the cluster, and Pb atoms are wrapped around the periphery because the radii of the Cu and Ag atoms in the cluster are smaller than those of the Pb atoms.…”

“…[15] It was also found that with an increase in the cluster size, the photoelectron spectrum of tin clusters became continuous, and small clusters tended to transition from semiconductors to metals. [16] A study of pure metal aluminum clusters revealed that aluminum clusters consistently exhibit abnormal thermodynamic and chemical stability when the total number of electrons is close to the magic number, [17,18] which is useful for understanding the structure and properties of specific nanomaterials and for the synthesis of nanomaterials with specific properties.…”

“…[ 15 ] It was also found that with an increase in the cluster size, the photoelectron spectrum of tin clusters became continuous, and small clusters tended to transition from semiconductors to metals. [ 16 ]…”

Investigation on Structural, Relative Stable, and Electronic Properties of Binary AlnLin (n = 2 – 12) Clusters through Density Functional Theory

“…In the present work, DFT calculations [27,28] were carried out on the DMol 3 code [7]. The GGA-PBE functional was adopted to analyze exchange-correlation interactions, and the all-electron relativistic was considered to treat the core.…”

“…A metal cluster generally consists of two or more atoms, molecules, and ions [7] and creates a bridge between microparticles and macroparticles [8], and small clusters demonstrate remarkable adsorption, optical, and catalytic properties [9]. It is already proved that small bimetallic clusters reveal nonmetallic properties, whereas large clusters exhibit metallic properties.…”