Surface energy of nanoparticles – influence of particle size and structure

The surface energy, particularly for nanoparticles, is one of the most important quantities in understanding the thermodynamics of particles. Therefore, it is astonishing that there is still great uncertainty about its value. The uncertainty increases if one questions its dependence on particle size...

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Vydáno v:Beilstein journal of nanotechnology Ročník 9; číslo 1; s. 2265 - 2276
Hlavní autoři: Vollath, Dieter, Fischer, Franz Dieter, Holec, David
Médium: Journal Article
Jazyk:angličtina
Vydáno: Germany Beilstein-Institut zur Föerderung der Chemischen Wissenschaften 2018
Beilstein-Institut
Témata:
ab initio calculations
Atomic properties
Atoms & subatomic particles
classical thermodynamics
Dependence
Electronic structure
Energy
Mathematical analysis
Molecular dynamics
molecular dynamics simulation
Nanoparticles
Nanoscience
Nanotechnology
Particle size
Review
Surface energy
surface layer
Thermodynamics
Uncertainty
Austria
ab initio calculations
surface energy
classical thermodynamics
molecular dynamics simulation
surface layer
ISSN:2190-4286, 2190-4286
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Popis
Shrnutí:The surface energy, particularly for nanoparticles, is one of the most important quantities in understanding the thermodynamics of particles. Therefore, it is astonishing that there is still great uncertainty about its value. The uncertainty increases if one questions its dependence on particle size. Different approaches, such as classical thermodynamics calculations, molecular dynamics simulations, and ab initio calculations, exist to predict this quantity. Generally, considerations based on classical thermodynamics lead to the prediction of decreasing values of the surface energy with decreasing particle size. This phenomenon is caused by the reduced number of next neighbors of surface atoms with decreasing particle size, a phenomenon that is partly compensated by the reduction of the binding energy between the atoms with decreasing particle size. Furthermore, this compensating effect may be expected by the formation of a disordered or quasi-liquid layer at the surface. The atomistic approach, based either on molecular dynamics simulations or ab initio calculations, generally leads to values with an opposite tendency. However, it is shown that this result is based on an insufficient definition of the particle size. A more realistic definition of the particle size is possible only by a detailed analysis of the electronic structure obtained from initio calculations. Except for minor variations caused by changes in the structure, only a minor dependence of the surface energy on the particle size is found. The main conclusion of this work is that surface energy values for the equivalent bulk materials should be used if detailed data for nanoparticles are not available.
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ISSN:2190-4286
2190-4286
DOI:10.3762/bjnano.9.211