Journal of Nanoparticle Research

, Volume 13, Issue 11, pp 6059–6067 | Cite as

Thermodynamics and molecular dynamics investigation of a possible new critical size for surface and inner cohesive energy of Al nanoparticles

  • Amir Chamaani
  • Ehsan Marzbanrad
  • Mohammad Reza Rahimipour
  • Maziar S. Yaghmaee
  • Alireza Aghaei
  • Reza Darvishi Kamachali
  • Yashar Behnamian
Special Issue: Nanostructured Materials 2010


In this study, the authors first review the previously developed, thermodynamics-based theory for size dependency of the cohesion energy of free-standing spherically shaped Al nanoparticles. Then, this model is extrapolated to the cubic and truncated octahedron Al nanoparticle shapes. A series of computations for Al nanoparticles with these two new shapes are presented for particles in the range of 1–100 nm. The thermodynamics computational results reveal that there is a second critical size around 1.62 and 1 nm for cubes and truncated octahedrons, respectively. Below this critical size, particles behave as if they consisted only of surface-energy-state atoms. A molecular dynamics simulation is used to verify this second critical size for Al nanoparticles in the range of 1–5 nm. MD simulation for cube and truncated octahedron shapes shows the second critical point to be around 1.63 and 1.14 nm, respectively. According to the modeling and simulation results, this second critical size seems to be a material property characteristic rather than a shape-dependent feature.


Modeling Al nanoparticle Thermodynamics Molecular dynamics simulation Critical size 


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Copyright information

© Springer Science+Business Media B.V. 2011

Authors and Affiliations

  • Amir Chamaani
    • 1
  • Ehsan Marzbanrad
    • 1
  • Mohammad Reza Rahimipour
    • 1
  • Maziar S. Yaghmaee
    • 1
  • Alireza Aghaei
    • 1
  • Reza Darvishi Kamachali
    • 2
  • Yashar Behnamian
    • 3
  1. 1.Department of CeramicMaterials and Energy Research CenterTehranIran
  2. 2.ICAMS, Ruhr-University BochumBochumGermany
  3. 3.Department of Chemical and Materials EngineeringUniversity of AlbertaEdmontonCanada

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