TY - JOUR
T1 - Energetic and molecular structural properties of small gold clusters
AU - Sierralta, N.
AU - Rincón, L.
AU - Almeida, R.
PY - 2003/11
Y1 - 2003/11
N2 - A systematic study of the structural and energetic properties of gold clusters, ranging from monomer to hexamer, is performed. For the calculations, density functional theory is employed, using the B3LYP functional, and the basis set used for the gold atoms is the effective core potential of Stevens, Basch and Krauss (ECP-121G). After exploring the potential energy surface, optimized geometric parameters and energies have been calculated for several stable configurations. With the exception of the hexamer cluster, the results obtained are qualitatively similar to those reported for alkali metal clusters.
AB - A systematic study of the structural and energetic properties of gold clusters, ranging from monomer to hexamer, is performed. For the calculations, density functional theory is employed, using the B3LYP functional, and the basis set used for the gold atoms is the effective core potential of Stevens, Basch and Krauss (ECP-121G). After exploring the potential energy surface, optimized geometric parameters and energies have been calculated for several stable configurations. With the exception of the hexamer cluster, the results obtained are qualitatively similar to those reported for alkali metal clusters.
KW - Density functional theory
KW - Electron Core potential
KW - Gold clusters
KW - Structural properties
UR - http://www.scopus.com/inward/record.url?scp=0346967024&partnerID=8YFLogxK
M3 - Artículo
AN - SCOPUS:0346967024
SN - 0035-001X
VL - 49
SP - 164
EP - 167
JO - Revista Mexicana de Fisica
JF - Revista Mexicana de Fisica
IS - SUPPL. 3
ER -