51 research outputs found
Density functional study of Au (n=2-20) clusters: lowest-energy structures and electronic properties
We have investigated the lowest-energy structures and electronic properties
of the Au(n=2-20) clusters based on density functional theory (DFT) with
local density approximation. The small Au clusters adopt planar structures
up to n=6. Tabular cage structures are preferred in the range of n=10-14 and a
structural transition from tabular cage-like structure to compact
near-spherical structure is found around n=15. The most stable configurations
obtained for Au and Au clusters are amorphous instead of
icosahedral or fcc-like, while the electronic density of states sensitively
depend on the cluster geometry. Dramatic odd-even alternative behaviors are
obtained in the relative stability, HOMO-LUMO gaps and ionization potentials of
gold clusters. The size evolution of electronic properties is discussed and the
theoretical ionization potentials of Au clusters compare well with
experiments.Comment: 6 pages, 7 figure
Ab initio calculations for bromine adlayers on the Ag(100) and Au(100) surfaces: the c(2x2) structure
Ab initio total-energy density-functional methods with supercell models have
been employed to calculate the c(2x2) structure of the Br-adsorbed Ag(100) and
Au(100) surfaces. The atomic geometries of the surfaces and the preferred
bonding sites of the bromine have been determined. The bonding character of
bromine with the substrates has also been studied by analyzing the electronic
density of states and the charge transfer. The calculations show that while the
four-fold hollow-site configuration is more stable than the two-fold
bridge-site topology on the Ag(100) surface, bromine prefers the bridge site on
the Au(100) surface. The one-fold on-top configuration is the least stable
configuration on both surfaces. It is also observed that the second layer of
the Ag substrate undergoes a small buckling as a consequence of the adsorption
of Br. Our results provide a theoretical explanation for the experimental
observations that the adsorption of bromine on the Ag(100) and Au(100) surfaces
results in different bonding configurations.Comment: 10 pages, 4 figure, 5 tables, Phys. Rev. B, in pres
Optical Spectra of the Special Au-144 Gold-Cluster Compounds: Sensitivity to Structure and Symmetry
International audienc
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