| Issue |
Europhys. Lett.
Volume 71, Number 3, August 2005
|
|
|---|---|---|
| Page(s) | 380 - 386 | |
| Section | Atomic and molecular physics | |
| DOI | https://doi.org/10.1209/epl/i2005-10106-3 | |
| Published online | 13 July 2005 | |
Small atomic clusters as prototypes for sub-nanoscale heterostructure units with pre-designed electronic properties
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
Corresponding author: Liudmila.Pozhar@wku.edu
Received:
18
February
2005
Accepted:
8
June
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.
PACS: 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
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