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Effects of the Electronic Structure on the Stability of Metallic Superlattices. Semi-Emipirical Calculations of the Total Energy

Published online by Cambridge University Press:  10 February 2011

A. M Mazzone
A. M Mazzone*
Affiliation:
C.N.R. Lamel-via Gobetti 101, - Bologna-40129-Italy-mazzone@lamel.bo.cnr.it
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Abstract

In this work the total energy of metallic superlattices is evaluated at semi-empirical level. The superlattice has an heterogenous composition and it has two shapes, i.e.(i) two facingA/B wires and (ii) a hut-shaped island of the element A deposited on a rigid B substrate. The elements A and B are Ag, Cu, Pd, Pt and Fe. The calculations show the existence of competing bonding contributions. In fact, a strong bond arises from charge exchanges at the A/B interface and from the bulk-like bonds of interior atoms. On the contrary, surface atoms are undercoordinated and reduce the strength of bonding. These contributions act on opposite sense on the large structures and the geometry dependence of the binding energy suggests a self-limited growth, rather than Ostwald ripening.

Keywords

semi-empirical calculations,metallic superlattices.
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 584 , 1999 , 275
Copyright
Copyright © Materials Research Society 2000

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