The lowest-energy configurations of clusters; blue ball suggests nitrogen and pink ball suggests copper.
The lowest-energy configurations and low-lying energy isomers of clusters, the number in the parenthesis is the relative energy of each isomer with respect to the corresponding ground state energy; blue ball suggests nitrogen and pink ball suggests copper.
Calculated IR spectra of clusters.
The lowest-energy configurations of and clusters. The number in the parenthesis is the difference between the binding energy (per atom) of and clusters, and the corresponding stable structure, respectively. The blue and pink balls are nitrogen and copper, respectively.
The modified parameters of SW potential.
Vibrational frequencies of the lowest-energy configurations of .
Binding energies per atom , second-order difference in energy , HOMO-LUMO gap , bond, and the charge on atomic site of the lowest-energy configurations of clusters.
Binding energies per atom , HOMO-LUMO gap , and average on-site charge on nitrogen atoms (Q) of the clusters calculated at level
Article metrics loading...
Full text loading...