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Finite-size effects in the phonon density of states of nanostructured germanium: A comparative study of nanoparticles, nanocrystals, nanoglasses, and bulk phases

Sopu, Daniel and Kotakoski, Jani and Albe, Karsten (2011):
Finite-size effects in the phonon density of states of nanostructured germanium: A comparative study of nanoparticles, nanocrystals, nanoglasses, and bulk phases.
In: Physical Review B, American Physical Society, p. 245416, 83, (24), [Online-Edition: http://prb.aps.org/abstract/PRB/v83/i24/e245416],
[Article]

Abstract

Finite-size effects in the phonon density of states (PDOS) of nanostructured materials (nanoparticles, nanocrystals, embedded nanoparticles, and nanoglasses) are systematically studied by means of molecular dynamics simulations, where germanium was used as representative reference material. By comparing with the PDOS of single crystalline and amorphous structures, the physical origins of additional or vanishing vibrational modes or frequency shifts were identified. Our findings are discussed in terms of phonon confinement effects, structural disorder, and surface stresses and provide a general view on the interplay of nanostructural features and lattice vibrations.

Item Type: Article
Erschienen: 2011
Creators: Sopu, Daniel and Kotakoski, Jani and Albe, Karsten
Title: Finite-size effects in the phonon density of states of nanostructured germanium: A comparative study of nanoparticles, nanocrystals, nanoglasses, and bulk phases
Language: English
Abstract:

Finite-size effects in the phonon density of states (PDOS) of nanostructured materials (nanoparticles, nanocrystals, embedded nanoparticles, and nanoglasses) are systematically studied by means of molecular dynamics simulations, where germanium was used as representative reference material. By comparing with the PDOS of single crystalline and amorphous structures, the physical origins of additional or vanishing vibrational modes or frequency shifts were identified. Our findings are discussed in terms of phonon confinement effects, structural disorder, and surface stresses and provide a general view on the interplay of nanostructural features and lattice vibrations.

Journal or Publication Title: Physical Review B
Volume: 83
Number: 24
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Date Deposited: 07 Jul 2011 07:19
Official URL: http://prb.aps.org/abstract/PRB/v83/i24/e245416
Identification Number: doi:10.1103/PhysRevB.83.245416
Funders: The authors acknowledge the financial support of the Deutsche Forschungsgemeinschaft (DFG) through project Al-578-6., A DAAD-PPP travel grant is also acknowledged. Computing time was made available at HHLR Frankfurt and Darmstadt, aswell as by CSC Julich.
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