Characterization of copper clusters through the use of density functional theory reactivity descriptors (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

Molecular Structure and Bonding of Copper Cluster Monocarbonyls Cu n CO ( n = 1−9)

The Journal of Physical Chemistry B, 2006

In this work we analyze CO binding on small neutral copper clusters, Cun (n = 1-9). Molecular structures and reactivity descriptors of copper clusters are computed and discussed. The results show that the condensed Fukui functions and the frontier molecular orbital theory are useful tools to predict the selectivity of CO adsorption on these small clusters. To get further insight into the CO binding to copper clusters, an energy decomposition analysis of the CO binding energy is performed. The Cs symmetry of the formed CunCO clusters (n = 1-8) allows the separation between the orbital interaction terms corresponding to donation and back-donation. It is found that, energetically, the donation is twice as important as back-donation.