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Strain in layered nanocrystals

Published online by Cambridge University Press:  01 October 2007

Y. BAE  and
R. E. CAFLISCH
Y. BAE
Affiliation:
ACMS, University of Arizona, Tucson, AZ, USA e-mail: [email protected]
R. E. CAFLISCH
Affiliation:
Department of Mathematics, UCLA, Los Angeles, CA, USA e-mail: [email protected]
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Abstract

Layered nanocrystals consist of a core of one material surrounded by a shell of a second material. We present computation of the atomistic strain energy density in a layered nanocrystal, using an idealised model with a simple cubic lattice and harmonic interatomic potentials. These computations show that there is a critical size r*s for the shell thickness rs at which the energy density has a maximum. This critical size is roughly independent of the geometry and material parameters of the system. Interestingly, this critical size agrees with the shell thickness at which the quantum yield has a maximum, as observed in several systems and thus leads one to support the hypothesis that maximal quantum yield is strongly correlated with maximal elastic energy density.

Type
Papers
Information
European Journal of Applied Mathematics , Volume 18 , Issue 5 , October 2007 , pp. 571 - 582
Copyright
Copyright © Cambridge University Press 2007

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