Diehm, P. Manuel ; Ágoston, Péter ; Albe, Karsten (2012)
Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
In: ChemPhysChem, 13 (10)
doi: 10.1002/cphc.201200257
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
Size-dependent lattice expansion of nanoparticles is observed for many ionic compounds, including metal oxides, while lattice contraction prevails for pure metals. However, the physical origin of this effect, which is of importance for the thermodynamic, chemical and electronic properties of nanoparticles, is discussed controversially. After a survey of the experimental literature, revealing a wide variety of materials with size-dependent lattice expansion, we show that the negative surface stress is the key reason for lattice expansion, while the excess of lattice sums or point defects of various charge states can be excluded as general explanations. Ab initio calculations of surface stresses for various surface structures of metal oxides confirm the model of a surface-induced lattice expansion.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2012 |
| Autor(en): | Diehm, P. Manuel ; Ágoston, Péter ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly? |
| Sprache: | Englisch |
| Publikationsjahr: | 16 Juli 2012 |
| Verlag: | WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | ChemPhysChem |
| Jahrgang/Volume einer Zeitschrift: | 13 |
| (Heft-)Nummer: | 10 |
| DOI: | 10.1002/cphc.201200257 |
| Kurzbeschreibung (Abstract): | Size-dependent lattice expansion of nanoparticles is observed for many ionic compounds, including metal oxides, while lattice contraction prevails for pure metals. However, the physical origin of this effect, which is of importance for the thermodynamic, chemical and electronic properties of nanoparticles, is discussed controversially. After a survey of the experimental literature, revealing a wide variety of materials with size-dependent lattice expansion, we show that the negative surface stress is the key reason for lattice expansion, while the excess of lattice sums or point defects of various charge states can be excluded as general explanations. Ab initio calculations of surface stresses for various surface structures of metal oxides confirm the model of a surface-induced lattice expansion. |
| Freie Schlagworte: | ab initio calculations; lattice parameters; nanoparticles; surface stress; thermodynamics |
| Zusätzliche Informationen: | SFB 595 C1 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung > Teilprojekt C1: Quantenmechanische Computersimulationen zur Elektronen- und Defektstruktur oxidischer Materialien 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften Zentrale Einrichtungen DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) |
| Hinterlegungsdatum: | 09 Jul 2012 12:31 |
| Letzte Änderung: | 05 Mär 2013 10:01 |
| PPN: | |
| Sponsoren: | Funded by Deutsche Forschungsgemeinschaft, Funded by BMBF. Grant Number: 03KP801, Funded by DAAD |
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