Premium
Calculated Nanocube Vacancy Formation Energy and Cohesion Energy at 0 K
Author(s) -
van der Walt Cornelia,
Terblans Jacobus J.,
Swart Hendrik C.
Publication year - 2017
Publication title -
small
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.785
H-Index - 236
eISSN - 1613-6829
pISSN - 1613-6810
DOI - 10.1002/smll.201701829
Subject(s) - materials science , vacancy defect , nanoparticle , surface energy , cohesion (chemistry) , chemical physics , molecular dynamics , molecular physics , crystallography , condensed matter physics , nanotechnology , composite material , computational chemistry , chemistry , physics , organic chemistry
Nanoparticles of face‐centered cubic Cu are modeled using the Sutton–Chen potential. Shapes ranging from perfect cubes through to octahedrons are modeled and characterized. Bulk properties, surface energies, vacancy formation energy, E v , and cohesive energies, E coh , are investigated for particles simulated to up to 5 nm in diameter. Below the subsurface layers, particles larger than 1 nm diameter are compared well to bulk. Of the different shapes, rhombicuboctahedrons are both more stable and have more reactive surfaces. As E v is dependent on surface orientation, there is a little correlation with size and E v is mostly dependent on nanoparticle shape. E coh is not as dependent on surface orientation and shows both size and shape dependency.