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Using dangling bond density to characterize the surface energy of nanomaterials
Author(s) -
Ma Fei,
Xu KeWei
Publication year - 2007
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.2562
Subject(s) - dangling bond , nanomaterials , nanometre , atom (system on chip) , nanoparticle , materials science , chemical physics , nanotechnology , bond energy , microstructure , density of states , surface energy , density functional theory , chemistry , computational chemistry , crystallography , condensed matter physics , physics , molecule , composite material , metallurgy , silicon , organic chemistry , computer science , embedded system
Abstract Taking f.c.c Ag, Al, Au, Ir, Pd, Pt, Rh and b.c.c Cr, Fe, Mo, Nb, Ta, V, W as examples, the energetic and bonding features of unrelaxed cubic nanoparticles were investigated by the modified embedded atom method. The surface free energy increases almost inversely with the decreasing feature sizes. This is the essential reason for the fantastic microstructures and distinct properties observed at the nanometer scale. According to the analysis on atomic bonding states, we further found that the size‐dependent surface energy is directly associated with the dangling bond density. Summing up these two aspects, the dangling bond density, a microscopic parameter, is believed to be one of the intrinsic physical quantities characterizing the structures and properties of nanomaterials. Copyright © 2007 John Wiley & Sons, Ltd.