Structure and energetics of nickel, copper, and gold clusters

The behavior of the thermal conductivity near the melting temperature of copper nanoparticle

“…In the present (EAM) version of Daw, Baskes, and Foiles is used to compute pairwise interactions of copper atoms [34][35][36][37]. According to many previous studies in the field [38][39][40][41] they claimed that such type of potential is applicable in the case of bulk as well as the case of smaller cluster, this suggestion is strengthened by a comparison with experimental study and first principal calculations [38]. Generally speaking this potential represent the most common model of atomic bonding in metallic systems, therefore the total energy of an elemental system is represented as [36,39].…”

“…2. The MD simulation was started using Verlet integration scheme [38], then the time step is chosen in the simulation as Δt = 1fs, the system was equilibrated for 500,000 fs (500,000 step). Afterward carefully analyzing the previous simulation parameters then the position, the velocity and force are calculated after 1,100,000 steps.…”

A study on diversity for cluster geometry optimization

“…RMSD is not considered in our analysis since is it not usually applied to estimate dissimilarity in cluster geometry optimization problems. For completeness, one can also refer the measures proposed by Grigoryan et al [13] and Rogan et al [40], which can be considered as variants respectively of structural and center of mass distances.…”

Geometrical structures and energetics of gold clusters from Au13 to Au300

“…Small gold clusters Au n (n B 16) were analyzed using the density functional theory (DFT) at B3LYP level with a Lanl2DZ pseudopotential to understand the rules governing the structures obtained for the most stable clusters [2]. The transition from flat-cage (Au 15 and Au 16 ) to hollow-cage structure (Au 17 and Au 18 ) was found at Au 17 , and the variation from hollow-cage to pyramidal structure was recognized at Au 19 [7,8]. For medium-sized gold clusters, experimental and theoretical study showed that the structures of Au 36 -to Au 38 -were found to be core-shell type structures all with a tetrahedral four-atom core, and at Au 38 -the appearance of a fragment of the face centered cubic (FCC) bulk gold implied that the cluster-to-bulk transformation starts to emerge at the medium size range [9].…”

“…Potential functions, such as Gupta potential [11][12][13], Murrell-Mottram (MM) potential [14], embedded-atommethod (EAM) potential [15], and Sutton-Chen (SC) potential [16,17], have played an important role in investigating the stable structures and structural evolution of gold clusters. Previously we compared three different potential model for gold clusters, i.e., Gupta potential and SC potential with experimental-fitted parameters and SC potential with DFT-fitted parameters.…”