BC model

Size, Shape, and Composition-Dependent Model for Metal Nanoparticle Stability Prediction

  • By Leena Aggarwal
  • 4 April 2018

Giannis Mpourmpakis and his students have proposed a bond-centric (BC) model able to capture cohesive energy trends over a range of monometallic and bimetallic nanoparticles and mixing behavior (excess energy) of nanoalloys, in great agreement with DFT calculations. This model utilizes to calculate the energetics of any nanoparticle morphology and chemical composition, thus significantly accelerating nanoalloys design. This work introduces a simple yet very powerful tool for nanoalloy design that can potentially help elucidate the energetics of alloy MNP genomes.