Structural Optimization of Silver Clusters up to 80 Atoms with Gupta and Sutton-Chen Potentials

Abstract

The structure of silver clusters containing up to 80 atoms is optimized by using a random tunneling algorithm (RTA). The Gupta-type many-body potential and the Sutton-Chen (SC) many-body potential are used to account for the interactions among the atoms in the cluster, respectively. It is found that many of the structural configurations optimized with the two potentials are different, especially at a small size, and the structures with the Gupta potential are highly strained and apt to be the disordered motifs, whereas the structures with the SC potential are less-strained and the ordered morphologies are more favorable. Due to the difference of long-range interaction and pair contribution between two potentials, the assignment of outermost-shell atoms in decahedron and the missing atoms on the surface of the icosahedral motifs are also different for the two potentials. Furthermore, a new global minimum of the 68-atom silver cluster with the decahedral motif is found for both two potential models.

Dynamic lattice searching methods for optimization of clusters

“…The interaction among silver atoms is modeled using a many-body Gupta potential. Compared with our previous results [47], the results showed that new structures with lower energy for Ag 79 and Ag 80 were located. Furthermore, the growth rules of medium-size silver clusters have been understood from the calculation results.…”

Structural optimization of silver clusters from to using a Modified Dynamic Lattice Searching method with Constructed core

“…(2), r ij is the distance between atoms i and j, U N is a function of the cluster size N, and r 0 is the equilibrium nearest-neighbor distance in the bulk metal. The parameters p and q are the repulsive interaction range and the attractive interaction range, respectively [23]. The value of A can be obtained by minimizing the bulk fcc cohesive energy [22].…”

“…Michaelian et al [22] located the groundstate structures for selected Ag clusters described by the Gupta potential up to 75 atoms. In 2005, Shao et al [23] systematically optimized Ag clusters up to 80 atoms with the Gupta and Sutton-Chen potentials, respectively, and found a new global-minimum structure of Ag 68 for both potentials. In 2007, using four different model potentials, Alamanova et al [24] studied the structural and energetic properties of Ag clusters by an Aufbau/Abbau method.…”

Constrained Synthesis and Organization of Catalytically Active Metal Nanoparticles by Self‐Assembled Protein Templates

“…We then deposited up to 1600 Pd ions, one atom at a time, using a kinetic Monte-Carlo Method. In each simulation, the Pd ion is placed at a random position outside the protein and evolved for 30 000 steps in the electrostatic potential generated from the protein (AMBER charges) and the partially formed Pd-cluster using also a short-range Gupta-potential [18] for Pd. When the Pd ion attaches to an existing cluster, it is reduced.…”