Search results for "Clusters"
showing 10 items of 1274 documents
All-thiol-stabilized Ag44 and Au12Ag32 nanoparticles with single-crystal structures
2013
Noble metal nanoparticles stabilized by organic ligands are important for applications in assembly, site-specific bioconjugate labelling and sensing, drug delivery and medical therapy, molecular recognition and molecular electronics, and catalysis. Here we report crystal structures and theoretical analysis of three Ag44(SR)30 and three Au12Ag32(SR)30 intermetallic nanoclusters stabilized with fluorinated arylthiols (SR=SPhF, SPhF2 or SPhCF3). The nanocluster forms a Keplerate solid of concentric icosahedral and dodecahedral atom shells, protected by six Ag2(SR)5 units. Positive counterions in the crystal indicate a high negative charge of 4(-) per nanoparticle, and density functional theory…
Theory of the Lamb Shift and fine structure in muonic 4He ions and the muonic 3He– 4He Isotope Shift
2018
Abstract We provide an up to date summary of the theory contributions to the 2S → 2P Lamb shift and the fine structure of the 2P state in the muonic helium ion ( μ 4 He ) + . This summary serves as the basis for the extraction of the alpha particle charge radius from the muonic helium Lamb shift measurements at the Paul Scherrer Institute, Switzerland. Individual theory contributions needed for a charge radius extraction are compared and compiled into a consistent summary. The influence of the alpha particle charge distribution on the elastic two-photon exchange is studied to take into account possible model-dependencies of the energy levels on the electric form factor of the nucleus. We al…
Method and basis set dependence of the NICS indexes of aromaticity for benzene
2018
The role of theory level in prediction of benzene magnetic indexes of aromaticity is analysed and compared with calculated nuclear magnetic shieldings of 3 He used as NMR probe. Three closely related nucleus-independent chemical shift (NICS) based indexes were calculated for benzene at SCF-HF, MP2, and DFT levels of theory and the impact of basis set on these quantities was studied. The changes of benzene NICS(0), NICS(1), and NICS(1)zz parameters calculated using SCF-HF, MP2 and several density functionals were within 1 to 3 ppm. Similar deviations between magnetic indexes of aromaticity were observed for values calculated with selected basis sets. Only very small effect of polar solvent o…
Local aromaticity in polyacenes manifested by individual proton and carbon shieldings: DFT mapping of aromaticity
2019
Exponential dependencies between locally calculated geometric and magnetic indexes of aromaticity, harmonic oscillator model of aromaticity (HOMA) and nucleus independent chemical shifts (NICS)(0), NICS(1) and NICS(1)zz, and the number of conjugated benzene rings in linear acenes, from benzene to decacene were observed at B3LYP/6-311+G** level of theory. Correlations between HOMA and NICS indexes showed exponential dependencies and were fitted with simple three-parameter function. Similar correlations between both indexes of aromaticity and proton and carbon nuclear isotropic shieldings of individual acene rings were observed. Contrary to proton data, the predicted 13 C nuclear isotropic sh…
Metal Doping of Au25(SR)18- Clusters : Insights and Hindsights
2019
The structure, properties, and applications of atomically precise gold nanoclusters are the object of active research worldwide. Over the last few years, research has been also focusing on selective doping of metal nanoclusters through introduction of foreign-metal atoms. Doping has been studied for several clusters, especially the atomically precise Au25(SR)18. Doping has been carried out with noble metals, such as platinum, and less noble metals, such as cadmium and mercury, also because of the ease by which monodoping can be achieved with these metals. Previous studies, which relied extensively on the use of mass spectrometry and single crystal X-ray crystallography, led to assign the sp…
Nanostructuring thin Au films on transparent conductive oxide substrates
2013
Fabrication processes of Au nanostructures on indium-tin-oxide (ITO) surface by simple, versatile, and low-cost bottom-up methodologies are investigated in this work. A first methodology exploits the patterning effects induced by nanosecond laser irradiations on thin Au films deposited on ITO surface. We show that after the laser irradiations, the Au film break-up into nanoclusters whose mean size and surface density are tunable by the laser fluence. A second methodology exploits, instead, the patterning effects of standard furnace thermal processes on the Au film deposited on the ITO. We observe, in this case, a peculiar shape evolution from pre-formed nanoclusters during the Au deposition…
Role of Ge nanoclusters in the performance of photodetectors compatible with Si technology
2013
In this work, we investigate the spectral response of metal-oxide- semiconductor photodetectors based on Ge nanoclusters (NCs) embedded in a silicon dioxide (SiO2) matrix. The role of Ge NC size and density on the spectral response was evaluated by comparing the performance of PDs based on either densely packed arrays of 2 nm-diameter NCs or a more sparse array of 8 nm-diameter Ge NCs. Our Ge NC photodetectors exhibit a high spectral responsivity in the 500-1000 nm range with internal quantum efficiency of ~ 700% at - 10 V, and with NC array parameters such as NC density and size playing a crucial role in the photoconductive gain and response time. We find that the configuration with a more…
One‐Pot Synthesis of Superparamagnetic CoO‐MCM‐41 Nanocomposites with Uniform and Highly Dispersed Magnetic Nanoclusters
2004
Superparamagnetic CoO-MCM-41 mesoporous nanocomposites, with variable cobalt amounts, in the form of well-dispersed CoO-like clusters, were prepared in a large compositional range by a one-step reproducible procedure employing co-hydrolysis and co-condensation of the inorganic precursors in a water/triethanolamine medium. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)
Ligand-Protected Gold Nanoclusters as Superatoms—Insights from Theory and Computations
2012
Abstract Gold clusters and nanoparticles, stabilized by various ligands, exhibit a rich array of interesting and important electronic, optical, chemical and catalytic properties. Many particles can now be synthesized by wet chemistry, and they can be handled as normal chemicals: stored, modified and functionalized for applications in medical therapy, biolabelling, sensing, nanoelectronics and catalysis. In recent years, understanding of the stability, surface chemistry and functionalization of these interesting building blocks of nano-matter has taken a quantum leap. This is facilitated by simultaneous breakthroughs in experimental and theoretical fronts concerning accurate structural deter…
Molecular polarizability of Si/Ge/GaAs semiconductors clusters
2004
The interacting induced dipole polarization model implemented in our program for the calculation of molecular polarizabilities (POLAR) is used for the calculation of the molecular dipole-dipole polarizability ${\overline{\overline{α}}}$. POLAR is tested with Si$_{n}$, Ge$_{n}$ and Ga$_{n}$As$_{m}$ small clusters. The polarizability is an important quantity for the identification of clusters with different numbers of atoms and even for the separation of isomers. The results for the polarizability are in agreement with reference calculations performed with our version of the program PAPID (polarisabilites atomiques par interactions dipolaires) and with reference computations from Dr. J.R. Che…