Monodisperse silicon nanowires were synthesized by exploiting well-defined gold nanoclusters as catalysts for one-dimensional growth via a vapor–liquid–solid mechanism. Transmission electron microscopy studies of the materials grown from 5, 10, 20, and 30 nm nanocluster catalysts showed that the nanowires had mean diameters of 6, 12, 20, and 31 nm, respectively, and were thus well defined by th...

in this work, we dissect the performance of  two modern perdew-burke-ernzerhof (pbe)-based double-hybrid (dh) density functionals to predict the isotropic and anisotropic polarizabilities of water nanoclusters (h2o)n [n = 2-6]. the considered models include the cubic integrand (ci) and quadratic integrand (qi) functions as well as the spin-opposite-scaled (sos) scheme for perturbative correlati...

The planar to three dimensional transition of Au13-nAgn clusters is investigated. To do so the low lying energy configurations for all possible concentrations (n values) are evaluated. Many thousands of possible conformations are examined. They are generated using the procedure developed by Rogan et al. in combination with the semi-empirical Gupta potential. A large fraction of these (the low l...

A soluble Pt nanocluster catalyst (Pt-GLY) is efficient in the absence of base for aqueous-phase aerobic oxidation of, in particular, non-activated alcohols with high recyclability.

adsorption of nh3 and h2o molecules on pristine and b–doped al12n12 nano–cage was investigated using density functional theory, by means of b3lyp and x3lyp functionals. both nh3 and h2o molecules were found to bind to an al atom of al12n12 via chemisorption, releasing energies ranging from –1.48 to –1.53 and –1.16 to –1.22 ev, respectively. the binding energies of x3lyp functional are somewhat ...

It is well known that the fluorescence of metal nanoclusters is strongly dependent of the protecting ligand and reports of phenylethanethiolated metal nanoclusters with distinct fluorescence are rare. Herein, a fluorescent phenylethanethiolated gold nanocluster is synthesized using an unexpected pseudo-AGR method (AGR: anti-galvanic reduction). The cluster is precisely determined to be Au24(SC2...

The adsorption of the cysteine amino acid (H-SC H2C H-NH2-COOH) on the Au55 nanocluster is investigated through density functional theory calculations. Two isomers, with icosahedral and chiral geometries, of the Au55 nanocluster are used to calculate the adsorption energy of the cysteine on different facets of these isomers. Results involving the S(thiolate)-Au bonding show that the higher adso...

Here we investigate the photophysical properties of Au(0)@Au(i)-thiolate nanoclusters by controlling the degree of aggregation, and measure electrochemical energy levels to design a metal nanocluster-based thin film LED (MNC-LED) structure. These efforts allow us to implement MNC-LEDs with luminance exceeding 40 cd m(-2) and external quantum efficiency exceeding 0.1% with clearly visible orange...

(Received 13 March 2006, Accepted 23 April 2006) The effects of the mechanical properties of DNA, such as bending, twisting, and bending-twisting interactions on the thermodynamic stability of DNA-dendronized polymer nanoclusters with different conformations in terms of free energy are investigated. The effect of temperature on the free energy is also studied and the values of enthalpy and ent...

The Au(25)(SR)(18)/CeO(2) nanocluster catalyst showed high activity in the homocoupling of aryl iodides (e.g. up to 99.8% yield with iodobenzene) and excellent recyclability.