Size Dependences of the Energy Parameters of Charged Metal Clusters with a Monovacancy
Keywords:metal clusters, cohesion, dissociation, energy of vacancy formation, work function, ionization potential, electron affinity
Radial distributions of electron concentration and electrostatic potential in perfect clusters and clusters with a centered monovacancy have been calculated self-consistently in the framework of the stabilized jellium model and using the Kohn–Sham method, which allowed the total energy of neutral and charged clusters containing a defect to be determined for the first time. On the basis of the results obtained, the dissociation, cohesive, and monovacancy formation energies, the electron affinity, the ionization potential, and the electric capacitance are directly calculated. The results of numerical calculations for Na, Mg, and Al are compared with asymptotic dependences and with the results obtained for defect-free clusters. The quantum-size dependences of the energy of monovacancy formation driven by either the Schottky or the “bubble blowing” mechanism, as well as their asymptotics, are determined. Strong fluctuations
of this quantity as a function of the cluster size are revealed. The asymptotic dependences obtained for two indicated mechanisms are shown to differ from each other, but depend weakly on the number of atoms in a cluster.
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