The optimized geometries, adiabatic electron affinities, and IR-active vibrational frequencies have been predicted for the long linear carbon chains HC(2n)H. The B3LYP density functional combined with the DZP basis set was used in this theoretical study. The computed physical properties are discussed. The predicted electron affinities form a remarkably regular sequence: 1.78 (HC(12)H), 2.08 (HC(14)H), 2.32 (HC(16)H), 2.53 (HC(18)H), 2.69 (HC(20)H), 2.83 (HC(22)H), and 2.95 eV (HC(24)H). The predicted structures display an alternating triple and very short single bond pattern, with the degree of bond alternation significantly less for the radical anions. 相似文献
Temperature programmed desorption (TPD), Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), and scanning tunneling microscopy (STM) have been used to characterize molybdenum carbide nanoparticles prepared on a Au(111) substrate. The MoC(x) nanoparticles were formed by Mo metal deposition onto a reactive multilayer of ethylene, which was physisorbed on a Au(111) substrate at low temperatures (<100 K). The resulting clusters have an average diameter of approximately 1.5 nm and aggregate in the fcc troughs located on either side of the elbows of the reconstructed Au(111) surface. Core level XPS shows that the electronic environment of the Mo and C atoms in the nanoparticles is similar to that found in Mo(2)C(0001) single crystals and carburized Mo metal surfaces. Peak intensities in XPS and AES spectra were used to estimate an average Mo/C atomic ratio of 1.2 +/- 0.3 for nanoparticles annealed above 600 K. 相似文献
This contribution presents an optofluidic droplet router which is able to route and steer microdroplets using optically induced forces created solely by the bulk photovoltaic effect on a nonlinear substrate. The combination of microfluidic tools with the properties of a photorefractive crystal allows for the generation of dielectrophoretic forces that can be either repulsive, leading to virtual barriers, or attractive, creating virtual rails. The sign of these forces is solely determined by the electrical properties of the liquid medium under investigation. Moreover, the induced structures on the bottom of the microfluidic channel are optically reconfigurable, so that the same device can easily be adopted for different purposes. Appropriate droplet‐generating devices are fabricated by UV illumination of SU‐8 and polydimethylsiloxane replica molding of the master structures. The bottom of the channels is formed by an iron‐doped lithium niobate crystal, whose internal electric fields are induced by structured illumination patterns and exert dielectrophoretic forces on droplets in the microfluidic section.
The greenhouse gas sulfur hexafluoride is the common standard example in the literature of a very inert inorganic small molecule that is even stable against O2 in an electric discharge. However, a reduced β‐diketiminate nickel species proved to be capable of converting SF6 into sulfide and fluoride compounds at ambient standard conditions. The fluoride product complex features an unprecedented [NiF]+ unit, where the Ni atom is only three‐coordinate, while the sulfide product exhibits a rare almost linear [Ni(μ‐S)Ni]2+ moiety. The reaction was monitored applying 1H NMR, IR and EPR spectroscopic techniques resulting in the identification of an intermediate nickel complex that gave insight into the mechanism of the eight‐electron reduction of SF6. 相似文献
In this paper, we study an initial-boundary value problem for a system of phase-field equations arising from the Penrose–Fife approach to model the kinetics of phase transitions. In contrast to other recent works in the field, the correct form of the boundary condition for the temperature field is assumed which leads to additional difficulties in the mathematical treatment. It is demonstrated that global existence of strong solutions can be shown under essentially the same assumptions on the data as in the previous papers where a simplified boundary condition for the heat exchange with the surrounding medium has been used. 相似文献
Summary The ab initio SCF computation of second-order properties of large molecules (with 50 atoms or more) on workstation computers is demonstrated for static dipole polarizabilities and nuclear magneting shieldings. The magnetic shieldings are calculated on the basis of gauge including atomic orbitals (GIAO). Algorithmic advances (semi-direct algorithms with efficient integral pre-screening, and use of a quadratically convergent functional for the polarizabilities) are presented together with an illustrative application to the fullerenes C60 and C70. 相似文献