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Effect of size on the surface energy of noble metal nanoparticles from analytical and numerical approaches

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  • معلومة اضافية
    • Contributors:
      Université Paris-Saclay, ONERA, CNRS, Laboratoire d'étude des microstructures (LEM); ONERA-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS); Laboratoire Matériaux et Phénomènes Quantiques (MPQ (UMR_7162)); Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité); Institut de Chimie Moléculaire et des Matériaux d'Orsay (ICMMO); Institut de Chimie - CNRS Chimie (INC-CNRS)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS); Service de recherches de métallurgie physique (SRMP); Département des Matériaux pour le Nucléaire (DMN); CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)); Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)); Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay; ANR-17-CE07-0031,TOTEM,Microscopie Électronique en Transmission Operando et Résolue en Temps pour la Catalyse Hétérogène(2017); ANR-18-CE09-0014,GIANT,SElectivité durant la Croissance et Application des NanoTubes de CarbOne Monoparoi(2018)
    • بيانات النشر:
      HAL CCSD
      American Physical Society
    • الموضوع:
      2022
    • Collection:
      ONERA: HAL (Centre français de recherche aérospatiale / French Aerospace Lab)
    • نبذة مختصرة :
      International audience ; Surface energy is a key quantity that controls many physical properties of materials, yet determining its value at the nanoscale remains challenging. By using N-body interatomic potentials and performing analytical calculations, we develop a robust approach to determine the surface energy of metallic nanoparticles as a function of particle size and temperature. A strong increase in the surface energy is obtained when the size of the nanoparticle decreases in both the solid and liquid states. However, we show how the use of the classical spherical approximation to characterize the surface area of a nanoparticle leads to an almost constant surface energy with size as usually done to characterize the thermodynamic and kinetic properties of NPs in many works. We then propose a correction of the spherical approximation that is particularly useful for small size nanoparticles to improve the different models developed in the literature so far.
    • Relation:
      hal-03863659; https://hal.science/hal-03863659; https://hal.science/hal-03863659/document; https://hal.science/hal-03863659/file/PhysRevB.105.165403.pdf
    • الرقم المعرف:
      10.1103/PhysRevB.105.165403
    • Rights:
      info:eu-repo/semantics/OpenAccess
    • الرقم المعرف:
      edsbas.EF3991B8