An exponentially local spectral flow for possibly non-self-adjoint perturbations of non-interacting quantum spins,inspired by KAM theory

Since its introduction by Hastings (Phys Rev B 69:104431, 2004), the technique of quasi-adiabatic continuation has become a central tool in the discussion and classification of ground-state phases. It connects the ground states of self-adjoint Hamiltonians in the same phase by a unitary quasi-local transformation. This paper takes a step towards extending this result to non-self-adjoint perturbations, though, for technical reason, we restrict ourselves here to weak perturbations of non-interacting spins. The extension to non-self-adjoint perturbation is important for potential applications to Glauber dynamics (and its quantum analogues). In contrast to the standard quasi-adiabatic transformation, the transformation constructed here is exponentially local. Our scheme is inspired by KAM theory, with frustration-free operators playing the role of integrable Hamiltonians.     

Decomposition of thin titanium deuteride films; thermal desorption kinetics studies combined with microstructure analysis

The thermal evolution of deuterium from thin titanium films, prepared under UHV conditions and deuterated in situ at room temperature, has been studied by means of thermal desorption mass spectrometry (TDMS) and a combination of scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray diffraction (XRD). The observed Ti film thickness dependent morphology was found to play a crucial role in the titanium deuteride (TiD_y) film formation and its decomposition at elevated temperatures. TDMS heating induced decomposition of fine-grained thin Ti films, of 10-20 nm thickness, proceeds at low temperature (maximum peak temperature T_m about 500 K) and its kinetics is dominated by a low energy desorption (E_D = 0.61 eV) of deuterium from surface and subsurface areas of the Ti film. The origin of this process is discussed as an intermediate decomposition state towards recombinative desorption of molecular deuterium. The TiD_y bulk phase decomposition becomes dominant in the kinetics of deuterium evolution from thicker TiD_y films. The dominant TDMS peak at approx. T_m = 670 K, attributed to this process, is characterized by E_D = 1.49 eV.     

Nitric acid-stabilized superparamagnetic iron oxide nanoparticles studied with X-rays

Using density functional theory, we systematically investigate the adsorption geometries and electrical properties of (3,3) carbon nanotube (CNT) integrated on hydrogen-terminated Si(001):1?×?1 surface. Prior to adsorption of the CNT, the surface is patterned in two different ways by desorbing selective hydrogen atoms from the surface. The (3,3) CNT which is metallic in nature becomes semiconducting with a band gap around the fermi level when it is supported on patterned hydrogen-terminated Si(001):1?×?1 surface. However, the band gap is reduced when a transverse electric field is applied, allowing the (3,3) CNT on the patterned hydrogen-terminated Si(001):1?×?1 to become metallic at a critical field strength. The tuning of electrical properties of the (3,3) CNT integrated with Si surface may have potential technological applications.     

X-ray investigations of sulfur-containing fungicide: Structure of the benzoylphenyl(4-tolylazo)methyl 4-tolyl sulfone

Crystal and molecular structure of the of benzoylphenyl(4-tolylazo)methyl 4-tolyl sulfone was determined by x-ray analysis; crystal system, monoclinic; space group P2 ₁/c; a = 12.807(1) Å, b = 17.512(1) Å, c = 11.879(1) Å, β = 111.23(1)°. Conformation of the title compound is constrained by attraction of the positively charged sulfur and β-carbon atoms to the negatively charged oxygen atoms. Characteristic distribution of bond lengths in the central part of a molecule suggests that electrostatic interactions are strengthened by the stereoelectronic donation of electron density from the α-azo N2 towards the sulfonyl S and β-carbonyl C2 atoms.     

Electric dipole (hyper)polarizabilities of spatially confined LiH molecule

In this study we report on the electronic contributions to the linear and nonlinear static electronic electric dipole properties, namely the dipole moment (μ), the polarizability (α), and the first-hyperpolarizability (β), of spatially confined LiH molecule in its ground X (1)Σ(+) state. The finite-field technique is applied to estimate the corresponding energy and dipole moment derivatives with respect to external electric field. Various forms of confining potential, of either spherical or cylindrical symmetry, are included in the Hamiltonian in the form of one-electron operator. The computations are performed at several levels of approximation including the coupled-cluster methods as well as multi-configurational (full configuration interaction) and explicitly correlated Gaussian wavefunctions. The performance of Kohn-Sham density functional theory for the selected exchange-correlation functionals is also discussed. In general, the orbital compression effects lead to a substantial reduction in all the studied properties regardless of the symmetry of confining potential, however, the rate of this reduction varies depending on the type of applied potential. Only in the case of dipole moment under a cylindrical confinement a gradual increase of its magnitude is observed.     

Deep Eutectic Ionic Liquids as Epoxy Resin Curing Agents

Epoxy compositions based on low-molecular bisphenol A type resin and deep eutectic solvents from choline chloride (ChCl) and guanidine derivatives or urea were prepared and investigated. Pot life at room temperature and curing process at dynamic mode were studied using DSC and rheometry while DES basic ratio was changed in a range of 3–9 wt. part/100 wt. part of epoxy resin (phr). Thermomechanical properties (glass transition and tan δ) of the cured epoxy materials (DES content up to 20 phr) using DMTA and their thermal resistance on the basis of thermogravimetric measurements were evaluated. The curing mechanism, i.e., ratio of polyaddition reaction to catalytic polymerization, was evaluated considering changeable guanidine derivative content in relation to epoxy resin.     

A DFT study of isomeric conjugated,cross-conjugated and semi-conjugated six-membered heterocyclic mesomeric betaines

The structures and electronic properties of seven isomeric six-membered heterocyclic mesomeric betaines (HMBs) and four fully-covalent isomers have been calculated using B3LYP/6-311++G(p,d) methodology. The aromaticity indexes Bird I₆, HOMA, NICS(1) and aromatic stabilisation energy (ASE) have been calculated and compared. In agreement with an earlier study employing connectivity-matrix analysis, the previously unrecognised and little known semi-conjugated HMBs (Class 3) have calculated properties that are quite distinct from the isomeric conjugated HMBs (Class 1) and cross-conjugated HMBs (Class 2). In particular semi-conjugated systems have a higher degree of both classical and magnetic aromaticity than the isomers. In agreement with the calculated vertical ionisation potentials and electron affinities, the six-membered semi-conjugated species have high energy HOMOs and low energy LUMOs and these observations are consistent with the limited experimental data available. The results support the view that semi-conjugated rings should be recognised as a discrete class of dipolar heterocycle.     

Optical transitions of Eu3+ and Dy3+ ions in lead phosphate glasses

Lead phosphate glasses containing Eu(3+) and Dy(3+) have been studied. Local structure was verified using Fourier transform (FT)-IR spectroscopy. Emission bands of Eu(3+) and Dy(3+) ions in lead phosphate glasses are observed in the visible spectral range, which correspond to 5D0→7F(J) (J=0,1,2,4) and 4F(9/2)→6H(J/2) (J=15,13,11) transitions, respectively. Shorter luminescence decays from excited states of Eu(3+) and Dy(3+0 are due to the presence of PbO in phosphate glass.