Search results for "Clusters"
showing 10 items of 1274 documents
Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters: Insights into Site Assembly and Reactivity
2019
Metal–support interfaces form an active site for many important catalytic reactions. The modeling of these interfacial sites calls for approximations to set up a structure model, which in turn may ...
Synthesis of Densely Packaged, Ultrasmall Pt02Clusters within a Thioether-Functionalized MOF: Catalytic Activity in Industrial Reactions at Low Tempe…
2018
The gram-scale synthesis, stabilization, and characterization of well-defined ultrasmall subnanometric catalytic clusters on solids is a challenge. The chemical synthesis and X-ray snapshots of Pt02 clusters, homogenously distributed and densely packaged within the channels of a metal-organic framework, is presented. This hybrid material catalyzes efficiently, and even more importantly from an economic and environmental viewpoint, at low temperature (25 to 140 °C), energetically costly industrial reactions in the gas phase such as HCN production, CO2 methanation, and alkene hydrogenations. These results open the way for the design of precisely defined catalytically active ultrasmall metal c…
Interaction Between Oxygen and Yttrium Impurity Atoms as well as Vacancies in fcc Iron Lattice: Ab Initio Modeling
2012
Synthesis of advanced radiation-resistant steels as construction materials for nuclear reactors, which contain the uniformly distributed yttria precipitates (ODS steels), is an important task for ecological security of nuclear plants. The initial stage of theoretical simulation on oxide cluster growth in the steel matrix is a large-scale ab initio modeling on pair- and triple-wise interaction between the Y and O impurity atoms as well as Fe vacancies, including their different combinations, in the paramagnetic face-centered-cubic (fcc) iron lattice. Calculations on the pair of Y atoms have shown that no bonding appears between them, whereas a certain attraction has been found between Y subs…
Giant Spin Seebeck Effect through an Interface Organic Semiconductor
2019
Interfacing an organic semiconductor C60 with a non-magnetic metallic thin film (Cu or Pt) has created a novel heterostructure that is ferromagnetic at ambient temperature, while its interface with a magnetic metal (Fe or Co) can tune the anisotropic magnetic surface property of the material. Here, we demonstrate that sandwiching C60 in between a magnetic insulator (Y3Fe5O12: YIG) and a non-magnetic, strong spin-orbit metal (Pt) promotes highly efficient spin current transport via the thermally driven spin Seebeck effect (SSE). Experiments and first principles calculations consistently show that the presence of C60 reduces significantly the conductivity mismatch between YIG and Pt and the s…
Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations
1999
Photoelectron (PES) spectra from aluminum cluster anions (from 12 to 15 atoms) at various temperature regimes, were studied using ab-initio molecular dynamics simulations and experimentally. The calculated PES spectra, obtained via shifting of the simulated electronic densities of states by the self-consistently determined values of the asymptotic exchange-correlation potential, agree well with the measured ones, allowing reliable structural assignments and theoretical estimation of the clusters' temperatures.
From Above Threshold Ionization to Statistical Electron Emission: The Laser Pulse-Duration Dependence ofC60Photoelectron Spectra
2000
The photoelectron spectra of C60 ionized using a 790 nm laser with pulse durations varying from 25 fs to 5 ps have been determined. For 25 fs pulses, in the absence of fragmentation, the ionization mechanism is direct multiphoton ionization with clear observation of above threshold ionization. As the pulse duration is increased, this becomes dominated by a statistical ionization due to equilibration among the electronic degrees of freedom. For pulse durations on the order of a ps coupling to the vibrational degrees of freedom occurs and the well-known phenomenon of delayed (ms) ionization is observed.
BiI3 nanoclusters in melt-grown CdI2 crystals studied by optical absorption spectroscopy
2013
Optical absorption spectroscopy of CdI2–BiI3 layered crystals has been performed in the temperature range of 77–300 K. The main absorption, observed in these crystals at 2.59 eV is related to quantum confined exciton absorption of bimolecular BiI3 cluster. Low energy absorption peaks at 2.38 eV, 2.06 eV and 1.94 eV can be tentatively assigned to larger clusters composed of 4, 6 or more BiI3 molecules. In ultra-thin samples of CdI2–BiI3 several bands at 2.84 eV, 3.03 eV and 3.27 eV were observed which are ascribed to higher excited states of the excitons in bimolecular BiI3 cluster.
Ultrafast Charge Separation at the CdSe/CdS Core/Shell Quantum Dot/Methylviologen Interface: Implications for Nanocrystal Solar Cells
2011
Exciton separation dynamics in the electron transfer system containing highly photostable CdSe/CdS core/shell nanocrystal quantum dots and adsorbed methylviologen was investigated by means of femtosecond absorption spectroscopy. The experiments revealed that electron extraction from the photoexcited core is possible, and the rate of the ET reaction strongly depends on the CdS shell thickness. A CdS associated exponential decay constant β of 0.33 A−1 was obtained reflecting the electronic barrier effect of the shell. These findings show that core/shell structures are well suited for the design of optimized QD-based solar cells.
Vibrational spectroscopy of trans and cis deuterated formic acid (HCOOD): Anharmonic calculations and experiments in argon and neon matrices
2010
The absorption spectra of trans and cis conformers of deuterated formic acid (HCOOD) isolated in argon and neon matrices are analyzed in the mid-infrared and near-infrared spectral regions (7900–450 cm � 1 ). Vibrational excitation by narrow-band IR radiation is used to convert the lower-energy trans conformer to the higher-energy cis form. A large number of overtone and combination bands are identified. The results of anharmonic vibrational calculations (CC-VSCF) for both conformers are reported and compared to the experimental spectra.
Raman Spectroscopic Fingerprints of Atomically Precise Ligand Protected Noble Metal Clusters: Au 38 (PET) 24 and Au 38− x Ag x (PET) 24
2021
Distinct Raman spectroscopic signatures of the metal core of atomically precise, ligand-protected noble metal nanoclusters are reported using Au38 (PET)24 and Au38- x Agx (PET)24 (PET = 2-phenylethanethiolate, -SC2 H4 C6 H5 ) as model systems. The fingerprint Raman features (occurring <200 cm-1 ) of these clusters arise due to the vibrations involving metal atoms of their Au23 or Au23- x Agx cores. A distinct core breathing vibrational mode of the Au23 core has been observed at 90 cm-1 . Whereas the breathing mode shifts to higher frequencies with increasing Ag content of the cluster, the vibrational signatures due to the outer metal-ligand staple motifs (between 200 and 500 cm-1 ) do not s…