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  1. Surface free energy of platinum nanoparticles at zero pressure: A molecular dynamic study

Surface free energy of platinum nanoparticles at zero pressure: A molecular dynamic study

Akbarzadeh, H ; Sharif University of Technology | 2010

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  1. Type of Document: Article
  2. DOI: 10.1016/j.ssc.2009.11.013
  3. Publisher: 2010
  4. Abstract:
  5. Metallic nanoparticles are interesting because of their use in catalysis and sensors. The surface energy of the FCC platinum nanoparticles are investigated via molecular dynamics simulation using Quantum Sutton-Chen (QSC) potential. We have calculated the Gibbs free energy for the FCC platinum bulk and also for its nanoparticle. All calculations have been carried out at zero pressure. We have used the thermodynamic integration method to obtain the Gibbs free energy. The total Gibbs free energy is taken as the sum of its central bulk and its surface free energy. We have calculated the free energy of a platinum nanoparticle as a function of temperature
  6. Keywords:
  7. C. Nanoparticles ; E. Molecular-dynamics ; A. Platinum ; D. Surface energy ; E. Molecular-dynamics ; Metallic nanoparticles ; Molecular dynamics simulations ; Platinum nanoparticles ; Surface energies ; Surface free energy ; Thermodynamic integration methods ; Zero pressure ; Free energy ; Gibbs free energy ; Interfacial energy ; Molecular dynamics ; Platinum ; Surface chemistry ; Surface tension ; Nanoparticles
  8. Source: Solid State Communications ; Volume 150, Issue 5-6 , February , 2010 , Pages 254-257 ; 00381098 (ISSN)
  9. URL: http://www.sciencedirect.com/science/article/pii/S0038109809007017