TY - JOUR
T1 - Cu cluster shell structure at elevated temperatures
AU - Christensen, Ole Bøssing
AU - Jacobsen, Karsten Wedel
AU - Nørskov, Jens Kehlet
AU - Manninen, M.
N1 - Copyright (1991) by the American Physical Society.
PY - 1991
Y1 - 1991
N2 - Equilibrium structures of small (3–29)-atom Cu clusters are determined by simulated annealing, and finite-temperature ensembles are simulated by Monte Carlo techniques using the effective-medium theory for the energy calculation. Clusters with 8, 18, and 20 atoms are found to be particularly stable. The equilibrium geometrical structures are determined and found to be determined by a Jahn-Teller distortion, which is found to affect the geometry also at high temperatures. The ‘‘magic’’ clusters retain their large stability even at elevated temperatures.
AB - Equilibrium structures of small (3–29)-atom Cu clusters are determined by simulated annealing, and finite-temperature ensembles are simulated by Monte Carlo techniques using the effective-medium theory for the energy calculation. Clusters with 8, 18, and 20 atoms are found to be particularly stable. The equilibrium geometrical structures are determined and found to be determined by a Jahn-Teller distortion, which is found to affect the geometry also at high temperatures. The ‘‘magic’’ clusters retain their large stability even at elevated temperatures.
U2 - 10.1103/PhysRevLett.66.2219
DO - 10.1103/PhysRevLett.66.2219
M3 - Journal article
C2 - 10043427
SN - 0031-9007
VL - 66
SP - 2219
EP - 2222
JO - Physical Review Letters
JF - Physical Review Letters
IS - 17
ER -