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Size‐Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
Author(s) -
Diehm P. Manuel,
Ágoston Péter,
Albe Karsten
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200257
Subject(s) - lattice (music) , nanoparticle , ionic bonding , ab initio quantum chemistry methods , chemical physics , materials science , metal , ab initio , lattice constant , condensed matter physics , chemistry , ion , nanotechnology , molecule , physics , diffraction , quantum mechanics , metallurgy , organic chemistry , acoustics
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.