Materials Literature
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Nanoscale molecular rotors that can be driven in the solid state have been realized in Cs2([18]crown-6)3[Ni(dmit)2]2 crystals. To provide interactions between the molecular motion of the rotor and the electronic system, [Ni(dmit)2]- ions, which bear one S=1/2 spin on each molecule, were introduced into the crystal. Ro…
We performed density functional theory calculations at the PW91PW91/LANL2DZ, PW91PW91/Stuttgart 1997, PW91PW91/CRENBL, B3LYP/LANL2DZ, and SVWN5/LANL2DZ levels of theory to attain the minimum-energy structures of neutral and cationic gold clusters of up to nine gold atoms. We locate the 2D-to-3D (two-dimensional to thr…
While CNTs are found to have ultra high stiffness and strength, an enormous scatter is also observed in available laboratory results. This paper studies the effects of randomly distributed Stone Wales (SW or 5 7 7 5) defects on the mechanical properties of single walled nanotubes (SWNTs) using the technique of atomist…
A generalized Green's function theory is developed to simulate the inelastic electron tunneling spectroscopy (IETS) of molecular junctions. It has been applied to a realistic molecular junction with an octanedithiolate embedded between two gold contacts in combination with the hybrid density functional theory calculat…
The present work has demonstrated the large-capacity oxygen storage of various isomorphous lanthanide oxysulfates, Ln 2 O 2 SO 4 (Ln = La, Pr, Nd and Sm), which utilize the nonmetallic element (S) as a redox site instead of metallic cations. The reduction by H 2 or hydrocarbons and subsequent reoxidation by O 2 betwee…
Dendrimers have emerged as promising multifunctional nanomaterials for drug delivery due to their well-defined size and tailorability. We compare two schemes to obtain methylprednisolone (MP)-polyamidoamine dendrimer (PAMAM-G4-OH) conjugate. Glutaric acid (GA) was used as a spacer to facilitate the conjugation. In sch…
Long-range charge transfer excited states are notoriously badly underestimated in time-dependent density functional theory (TDDFT). We resolve how {\it exact} TDDFT captures charge transfer between open-shell species: in particular the role of the step in the ground-state potential, and the severe frequency-dependence…
Laser ablated Cr-doped SnO 2 thin films grown on various kinds of substrates all show ferromagnetism well beyond room temperature. Surprisingly, films of Sn 0.95 Cr 0.05 O 2 grown on LaAlO 3 substrates have a giant magnetic moment of 6 μ B /Cr, which is 20–30 times larger than that of films grown under the same condit…
The atmospheric pressure chemical vapor deposition (CVD) reaction of WCl 6 with a variety of reactants (ethanoic anhydride, ethanoic acid, ethyl ethanoate, methanol, ethanol, 2-propanol, 2-methyl-2-propanol, and water) was examined on glass substrates. The deposited films displayed strikingly different morphologies wi…
Mastering supramolecular self-assembly to a similar degree as nature has achieved on a subcellular scale is critical for the efficient fabrication of complex nanoscopic and mesoscopic structures. We demonstrate that active, molecular-scale transport powered by biomolecular motors can be utilized to drive the self-asse…
We discuss the mechanism of anomalous Hall effect related to the contribution of electron states below the Fermi surface (induced by the Berry phase in momentum space). Our main calculations are made within a model of two-dimensional electron gas with spin-orbit interaction of the Rashba type, taking into account the…
The kinetics of E' centers induced in silica by 4.7eV laser irradiation was investigated observing in situ their optical absorption band at 5.8 eV. After exposure the defects decay due to reaction with diffusing molecular hydrogen of radiolytic origin. Hydrogen-related annealing is active also during exposure and comp…
S-doped ZnO nanostructures such as nanonails and nanowires have been synthesized via a simple one-step catalyst-free thermal evaporation process on a large scale. The doping concentration of sulfur into ZnO nanonails and nanowire were 2 atm % and 7.5 atm %, respectively. Studies found that the S-doped ZnO nanonails an…
We show that the method of calculations of the Debye-Waller factors for IC structures by J.D. Axe, Phys. Rev. (1971), B 21, 4181, is not applicable for such calculations. The set of variables, which should be used for such calculations, is the phase $ϕ$ and the amplitude of the IC modulation, but not the real and imag…
It is shown that the thermodynamic potential of the domain-like incommensurate (IC) phase of the K_2SeO_4 crystal should be supplemented with a term, taking into account the local, Lorentz electric field. The latter qualitatively changes the result of calculation of the dielectric susceptibility for this IC structure…
57Fe electric and magnetic hyperfine parameters were calculated for a series of 10 iron model complexes, covering a wide range of oxidation and spin states. Employing the B3LYP hybrid method, results from nonrelativistic density functional theory (DFT) and quasi-relativistic DFT within the zero-order regular approxima…
The tip-enhanced near-field Raman (TERS) bands of Rhodamine 6G (R6G), that we reported earlier [Chem. Phys. Lett. 2001, 335, 369.], are assigned on the basis of density-functional theory (DFT) calculations at the 6-311++G(d,p) level. The Raman and infrared intensities as well as frequencies of the vibrational modes ar…
We describe a simple and versatile scheme to prepare an array of heterofunctional multidentate ligands that permit strong and stable interactions with colloidal semiconductor nanocrystals (quantum dots, QDs) and render them soluble in aqueous environments. These ligands were synthesized by reacting various chain lengt…
Fein säuberlich aufgereiht zu einer Kette werden Au-Nanopartikel, die in der helicalen Struktur des natürlichen Polysaccharids Schizophyllan (s-SPG, siehe Bild) eingeschlossen sind. Das hydrophobe Innere der Helix nimmt die hydrophoben Nanopartikel über die gesamte Länge von ca. 200 nm auf.
We studied the dynamics of dissolved water in aluminosilicate glasses with the compositions ${\mathrm{NaAlSi}}_{3}{\mathrm{O}}_{8}\ifmmode\cdot\else\textperiodcentered\fi{}0.3{\mathrm{H}}_{2}\mathrm{O}$, ${\mathrm{NaAlSi}}_{3}{\mathrm{O}}_{8}\ifmmode\cdot\else\textperiodcentered\fi{}1.3{\mathrm{H}}_{2}\mathrm{O}$ and…