Small atomic clusters as prototypes for sub-nanoscale heterostructure units with pre-designed electronic propertiesL. A. Pozhar1, 2, A. T. Yeates1, F. Szmulowicz1 and W. C. Mitchel1
1 Air Force Research Laboratory, Materials and Manufacturing Directorate Wright-Patterson Air Force Base, OH 45433, USA
2 Western Kentucky University, Department of Chemistry 1 Big Red Way, Bowling Green, KY 42101, USA
received 18 February 2005; accepted 8 June 2005
published online 13 July 2005
Electronic energy level patterns of small stable, pre-designed clusters composed of , and atoms are calculated using a multi-configuration self-consistent field approximation. The structure and composition of the clusters are chosen to reflect their formation in confinement or on surfaces. Manipulations with these parameters permit to engineer computationally clusters with pre-designed electronic properties. Such virtually synthesized atomic clusters can serve as prototypes for experimental sub-nanoscale heterostructure (SNHS) units. Stability of such clusters was confirmed recently by experiment.
36.40.Cg - Electronic and magnetic properties of clusters.
73.22.-f - Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals.
31.15.Ne - Self-consistent-field methods.
© EDP Sciences 2005