Local Density Functional Study of Copper Clusters: A Comparison between Real Clusters, Model Surface Clusters, and the Actual Metal Surface (original) (raw)

Density Functional Theory Investigation for Sodium Atom on Copper Clusters

2015

Density functional theory has been performed for NaCun clusters, (n=4, 5, 6, 7). Optimization plus frequency at the ground state level, B3LYP, 3-21G basis sets has been investigated. The charges for all clusters are equal to zero (neutral charges). Molecular orbital theory has been used to find HOMO and LUMO energies. Total energy, dipole moment have been computed. Koopman's theorm has been used to calculate the ionization potential and electron affinity. Also the electronegativity has been evaluated for sodium atom, pure copper clusters and NaCun clusters. Surfaces (HOMOand LUMO) and contours (electrostatic potential) have been carried out. All calculations have been investigated by using Gaussian 09 software package.

Structure and stability of small copper clusters

Chemical Physics, 2002

The structure and stability of small copper clusters with up to ten atoms has been determined both for the neutral and the ionic clusters with density functional calculations. The calculations were of all-electron type. The structure optimization and frequency analysis were performed on the local density approximation level with the exchange correlation functional by Vosko, Wilk, and Nusair. Subsequently improved

Study of the Geometric Structure of Low-Atomic Copper Clusters Using Computer Simulation

2021

In this work, we investigated the geometric structure of small neutral copper clusters with low energy using the MD (Molecular Dynamics) method. When calculating the processes of interatomic interaction, we used a potential EAM (Embedded-atom method). A computer model of Cun (n = 2-13) clusters has been created. The geometric shapes of the Cu2, Cu3, Cu4, Cu5, Cu6, Cu7, Cu8, Cu9, Cu10, Cu11, Cu12, and Cu13 clusters have been studied and the structural parameters (Cu-Cu bond distance) have been calculated. The results obtained in the computer model were compared with the experimental results