TY - JOUR
T1 - Determination of the lowest energy structures and compositions of (uxAuy(x+y≤30) using a genetic algorithm approach
AU - Lordeiro, RA
AU - Guimaraes, Freddy
AU - Belchior, JC
AU - Johnston, Roy
PY - 2003/9/3
Y1 - 2003/9/3
N2 - The structures of various compositions of nanoalloy clusters CuxAuy (x + y less than or equal to 30) were determined using the recently developed molecular genetic algorithm. For compositions up to 18 atoms the algorithm found the global minima in all five runs. For clusters with less than 12 atoms, pure Au clusters are most stable. As the total number of atoms increases, clusters with one, two, three, or four Cu atoms become most stable. It has been observed for larger clusters that there is a tendency for structures based on Cu cores surrounded by Au atoms. The calculated second differences in binding energies are in fair agreement with experimental mass spectra for some nuclearities. Finally, the extrapolated cohesive energies for nanoalloys ((Cu3Au)(m), (CuAu3)(m), and (CuAu)(m)) gave an average relative error of 11%, compared with the bulk alloys, whereas for the nanoclusters (Au-N and Cu-N) the error was less than 6%. (C) 2003 Wiley Periodicals, Inc.
AB - The structures of various compositions of nanoalloy clusters CuxAuy (x + y less than or equal to 30) were determined using the recently developed molecular genetic algorithm. For compositions up to 18 atoms the algorithm found the global minima in all five runs. For clusters with less than 12 atoms, pure Au clusters are most stable. As the total number of atoms increases, clusters with one, two, three, or four Cu atoms become most stable. It has been observed for larger clusters that there is a tendency for structures based on Cu cores surrounded by Au atoms. The calculated second differences in binding energies are in fair agreement with experimental mass spectra for some nuclearities. Finally, the extrapolated cohesive energies for nanoalloys ((Cu3Au)(m), (CuAu3)(m), and (CuAu)(m)) gave an average relative error of 11%, compared with the bulk alloys, whereas for the nanoclusters (Au-N and Cu-N) the error was less than 6%. (C) 2003 Wiley Periodicals, Inc.
UR - http://www.scopus.com/inward/record.url?scp=0141904959&partnerID=8YFLogxK
U2 - 10.1002/qua.10660
DO - 10.1002/qua.10660
M3 - Article
SN - 1097-461X
VL - 95
SP - 112
EP - 125
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 2
ER -