Diehm, P. Manuel and Ágoston, Péter and Albe, Karsten (2012):
Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
In: ChemPhysChem, 13 (10), pp. 2443-2454. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, ISSN 14394235,
[Article]
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.
| Item Type: | Article |
|---|---|
| Erschienen: | 2012 |
| Creators: | Diehm, P. Manuel and Ágoston, Péter and Albe, Karsten |
| Title: | Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly? |
| Language: | English |
| 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. |
| Journal or Publication Title: | ChemPhysChem |
| Journal volume: | 13 |
| Number: | 10 |
| Publisher: | WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim |
| Uncontrolled Keywords: | ab initio calculations; lattice parameters; nanoparticles; surface stress; thermodynamics |
| Divisions: | 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C1: Quantum mechanical computer simulations for electron and defect structure of oxides 11 Department of Materials and Earth Sciences > Material Science 11 Department of Materials and Earth Sciences Zentrale Einrichtungen DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres DFG-Collaborative Research Centres (incl. Transregio) |
| Date Deposited: | 09 Jul 2012 12:31 |
| Official URL: | http://dx.doi.org/10.1002/cphc.201200257 |
| Additional Information: | SFB 595 C1 |
| Identification Number: | doi:10.1002/cphc.201200257 |
| Funders: | Funded by Deutsche Forschungsgemeinschaft, Funded by BMBF. Grant Number: 03KP801, Funded by DAAD |
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