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.

The atomic-structure characterization of alloy nanoclusters (NCs) remains challenging but is crucial in order to understand the synergism and develop new applications based upon the distinct properties of alloy NCs. Herein, we report the synthesis and X-ray crystal structure of the Pt1Ag28(S-Adm)18(PPh3)4 nanocluster with a tetrahedral shape. Pt1Ag28 was synthesized by reacting Pt1Ag24(SPhMe2)1...

Plasmon-mediated photocatalytic water splitting holds promise for efficient solar energy harvesting. Experimental studies have shown that “hot spots” in an assembly of plasmonic nanoclusters, which is the real case practical applications, are beneficial photocatalysis, but interactions between different nanoclusters difficult to observe by experimental techniques. Theoretical studies, however, ...

The organization of Ras proteins into plasma membrane nanoclusters is essential for high-fidelity signal transmission, but whether the nanoscale environments of different Ras nanoclusters regulate effector interactions is unknown. We show using high-resolution spatial mapping that Raf-1 is recruited to and retained in K-Ras-GTP nanoclusters. In contrast, Raf-1 recruited to the plasma membrane b...

We present the results of a Raman study of optical phonons in CuS nanocrystals (NCs) with a low areal density fabricated through the Langmuir-Blodgett technology on nanopatterned Au nanocluster arrays using a combination of surface- and interference-enhanced Raman scattering (SERS and IERS, respectively). Micro-Raman spectra of one monolayer of CuS NCs deposited on a bare Si substrate reveal on...