Hansen, Lars Bruno1; Stoltze, Per1; Nørskov, Jens Kehlet1; Clausen, B. S.4; Niemann, W.4
1 Department of Physics, Technical University of Denmark2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark3 Haldor Topsoe AS4 Haldor Topsoe AS
A theoretical analysis is made of the bond lengths of small (100–1000 atoms) Cu particles at various temperatures. The interatomic interactions are calculated using the effective-medium theory and the finite-temperature properties obtained from a molecular-dynamics simulation. We find only very small changes in bond length with particle size, but the motion in the small particles is very anharmonic. We use this observation to resolve the current experimental controversy about the existence of bond contraction for small metal particles.
Physical Review Letters, 1990, Vol 64, Issue 26, p. 3155-3158