相关论文: Aromaticity in a Surface Deposited Cluster: Pd$_4$…
We have experimentally studied the electronic $3p\leftarrow 3s$ excitation of Na atoms attached to $^3$He droplets by means of laser-induced fluorescence as well as beam depletion spectroscopy. From the similarities of the spectra…
In search for novel nematic materials, a laterally linked H-shaped liquid crystal dimer have been synthesized and characterized. The distinct feature of the material is a very broad temperature range (about 50 oC) of the nematic phase,…
We report magnetic properties in the random spinel magnet CoGa2O4. Rietveld analysis of the x-ray diffraction profile for CoGa2O4 reveals that the Co and Ga ions are distributed randomly in the tetrahedral A-sites and octahedral B-sites in…
The properties of neutral and anionic Pd_N clusters were investigated with spin-density-functional calculations. The ground state structures are three-dimensional for N>3 and they are magnetic with a spin-triplet for 2<=N<=7 and a spin…
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
We report results of the observations of 15 regions in several molecular lines for a statistical study of massive cluster-forming clumps. We identified 24 clumps based on the C18O (J=1-0) data obtained by the NRO 45 m telescope, and found…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
Combining density-functional theory and thermodynamics we compute the phase diagram of surface structures of rutile RuO2 (110) in equilibrium with water vapor in the complete range of experimentally accessible gas phase conditions. Through…
A Gaussian Approximation Potential (GAP) was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated annealing. Ab initio thermodynamics identifies (101) and…
Colloidal particles, amphiphiles, and functionalized nanoparticles are examples of systems that frequently exhibit short-range attractions coupled with long-range repulsions. In this work, we observe striking differences in the dynamics of…
Anion-radical form of the oxygen centers O(-) is predicted at the DFT level for small silver oxide particles having the AgO stoichiometry. Model clusters (AgO)n appear to be ferromagnetic with appreciable spin density at the oxygen centers.…
The complex elastic compliance s11(w,T) of SrTiO3-d has been measured as a function of the O deficiency d < 0.01. The two main relaxation peaks in the absorption are identified with hopping of isolated O vacancies over a barrier of 0.60 eV…
We consider different structures, which can be obtained by polymerization of aromatic organic molecules under high pressures. These 2D and 3D covalently bonded organic polymers and their functionalization can pave the way to production of…
The stability mechanism of cuboctahedral clusters in nonstoichiometric uranium dioxide is investigated by first-principles LSDA+U method. Calculations reveal that the structural stability is inherited from U6O12 molecular cluster whereas…
Background: $\alpha+{^{12}{\rm C}}$ clustering in $^{16}{\rm O}$ has been of historical importance in nuclear clustering. In the last 15 years the $4\alpha$ condensate state has been proposed as a new-type cluster state. Purpose: The aim is…
A pi-conjugated {C}3h-oligomer involving three dithienylethylene branches bridged at the meta positions of a central benzenic core has been synthesized and deposited either on the Si(100) surface or on the HOPG surface. On the silicon…
We study the scattering theory of delicate topological insulators (TIs), which are novel topological phases beyond the paradigm of the tenfold way, topological quantum chemistry, and the symmetry indicator method. We demonstrate that the…
We show that the stacking of flat aromatic molecules on a curved surface results in topological defects. We consider, as an example, spherical vesicles, self-assembled from molecules with 5- and 6-thiophene cores. We predict that the…
Gambaudo and P\'ecou introduced the ``linking property'' to study the dynamics of germs of planar homeomorphims and provide a new proof of Naishul theorem in their paper "A topological invariant for volume preserving diffeomorphisms"…
We report here the observation of ferromagnetism (FM) at 300 K in mixtures of TiO2 and Co3O4 powders despite the antiferromagnetic and diamagnetic character of both oxides respectively. The ferromagnetic behavior is found in the early…