Field dependent anisotropy change in a supramolecular Mn(II)-[3x3] grid

The magnetic anisotropy of a novel Mn(II)-[3x3] grid complex was investigated by means of high-field torque magnetometry. Torque vs. field curves at low temperatures demonstrate a ground state with S > 0 and exhibit a torque step due to a field induced level-crossing at B* \approx 7.5 T, accompanied by an abrupt change of magnetic anisotropy from easy-axis to hard-axis type. These observations are discussed in terms of a spin Hamiltonian formalism.Comment: 4 pages, 4 figures, to be published in Phys. Rev. Let

Ferromagnetic coupling and magnetic anisotropy in molecular Ni(II) squares

We investigated the magnetic properties of two isostructural Ni(II) metal complexes [Ni4Lb8] and [Ni4Lc8]. In each molecule the four Ni(II) centers form almost perfect regular squares. Magnetic coupling and anisotropy of single crystals were examined by magnetization measurements and in particular by high-field torque magnetometry at low temperatures. The data were analyzed in terms of an effective spin Hamiltonian appropriate for Ni(II) centers. For both compounds, we found a weak intramolecular ferromagnetic coupling of the four Ni(II) spins and sizable single-ion anisotropies of the easy-axis type. The coupling strengths are roughly identical for both compounds, whereas the zero-field-splitting parameters are significantly different. Possible reasons for this observation are discussed.Comment: 7 pages, 7 figure

Q-dependence of the inelastic neutron scattering cross section for molecular spin clusters with high molecular symmetry

For powder samples of polynuclear metal complexes the dependence of the inelastic neutron scattering intensity on the momentum transfer Q is known to be described by a combination of so called interference terms. They reflect the interplay between the geometrical structure of the compound and the spatial properties of the wave functions involved in the transition. In this work, it is shown that the Q-dependence is strongly interrelated with the molecular symmetry of molecular nanomagnets, and, if the molecular symmetry is high enough, is actually completely determined by it. A general formalism connecting spatial symmetry and interference terms is developed. The arguments are detailed for cyclic spin clusters, as experimentally realized by e.g. the octanuclear molecular wheel Cr8, and the star like tetranuclear cluster Fe4.Comment: 8 pages, 1 figures, REVTEX

Superposition with simplification as a decision procedure for the monadic class with equality

We show that strict superposition, a restricted form of paramodulation, can be combined with specifically designed simplification rules such that it becomes a decision procedure for the monadic class with equality. The completeness of the method follows from a general notion of redundancy for clauses and superposition inferences

Impact of Planetary Mass Uncertainties on Exoplanet Atmospheric Retrievals

In current models used to interpret exoplanet atmospheric observations, the planetary mass is treated as a prior and is measured/estimated independently with external methods, such as radial velocity or transit timing variation techniques. This approach is necessary as available spectroscopic data do not have sufficient wavelength coverage and/or signal-to-noise to infer the planetary mass. We examine here whether the planetary mass can be directly retrieved from transit spectra as observed by future space observatories, which will provide higher quality spectra. More in general, we quantify the impact of mass uncertainties on spectral retrieval analyses for a host of atmospheric scenarios. Our approach is both analytical and numerical: we first use simple approximations to extract analytically the influence of each atmospheric/planetary parameter to the wavelength-dependent transit depth. We then adopt a fully Bayesian retrieval model to quantify the propagation of the mass uncertainty onto other atmospheric parameters. We found that for clear-sky, gaseous atmospheres the posterior distributions are the same when the mass is known or retrieved. The retrieved mass is very accurate, with a precision of more than 10%, provided the wavelength coverage and signal-to-noise ratio are adequate. When opaque clouds are included in the simulations, the uncertainties in the retrieved mass increase, especially for high altitude clouds. However, atmospheric parameters such as the temperature and trace-gas abundances are unaffected by the knowledge of the mass. Secondary atmospheres, expected to be present in many super-Earths, are more challenging due to the higher degree of freedom for the atmospheric main component, which is unknown. For broad wavelength range and adequate signal-to-noise observations, the mass can still be retrieved accurately and precisely if clouds are not present, and so are all the other atmospheric/planetary parameters. When clouds are added, we find that the mass uncertainties may impact substantially the retrieval of the mean molecular weight: an independent characterization of the mass would therefore be helpful to capture/confirm the main atmospheric constituent

Principle and design of pseudo-natural products

Natural products (NPs) are a significant source of inspiration towards the discovery of new bioactive compounds based on novel molecular scaffolds. However, there are currently only a small number of guiding synthetic strategies available to generate novel NP-inspired scaffolds, limiting both the number and types of compounds accessible. In this Perspective, we discuss a design approach for the preparation of biologically relevant small-molecule libraries, harnessing the unprecedented combination of NP-derived fragments as an overarching strategy for the synthesis of new bioactive compounds. These novel ‘pseudo-natural product’ classes retain the biological relevance of NPs, yet exhibit structures and bioactivities not accessible to nature or through the use of existing design strategies. We also analyse selected pseudo-NP libraries using chemoinformatic tools, to assess their molecular shape diversity and properties. To facilitate the exploration of biologically relevant chemical space, we identify design principles and connectivity patterns that would provide access to unprecedented pseudo-NP classes, offering new opportunities for bioactive small-molecule discovery

Collective resonance modes of Josephson vortices in sandwiched stack of Bi2_{2}Sr2_{2}CaCu2_{2}O8+x_{8+x} intrinsic Josephson junctions

We observed splitting of the low-bias vortex-flow branch in a dense-Josephson-vortex state into multiple sub-branches in current-voltage characteristics of intrinsic Josephson junctions (IJJs) of Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8+x}$ single crystals in the long-junction limit. Each sub-branch corresponds to a plasma mode in serially coupled Josephson junctions. Splitting into low-bias linear sub-branches with a spread in the slopes and the inter-sub-branch mode-switching character are in good quantitative agreement with the prediction of the weak but finite inter-junction capacitive-coupling model incorporated with the inductive coupling. This suggests the importance of the role of the capacitive coupling in accurately describing the vortex dynamics in serially stacked IJJs.Comment: 4 pages, 3 figures, 1 tabl

Observation of plaquette fluctuations in the spin-1/2 honeycomb lattice

Quantum spin liquids are materials that feature quantum entangled spin correlations and avoid magnetic long-range order at T = 0 K. Particularly interesting are two-dimensional honeycomb spin lattices where a plethora of exotic quantum spin liquids have been predicted. Here, we experimentally study an effective S=1/2 Heisenberg honeycomb lattice with competing nearest and next-nearest neighbor interactions. We demonstrate that YbBr$_3$ avoids order down to at least T=100 mK and features a dynamic spin-spin correlation function with broad continuum scattering typical of quantum spin liquids near a quantum critical point. The continuum in the spin spectrum is consistent with plaquette type fluctuations predicted by theory. Our study is the experimental demonstration that strong quantum fluctuations can exist on the honeycomb lattice even in the absence of Kitaev-type interactions, and opens a new perspective on quantum spin liquids.Comment: 32 pages, 7 Figure

Low temperature magnetization and the excitation spectrum of antiferromagnetic Heisenberg spin rings

Accurate results are obtained for the low temperature magnetization versus magnetic field of Heisenberg spin rings consisting of an even number N of intrinsic spins s = 1/2, 1, 3/2, 2, 5/2, 3, 7/2 with nearest-neighbor antiferromagnetic (AF) exchange by employing a numerically exact quantum Monte Carlo method. A straightforward analysis of this data, in particular the values of the level-crossing fields, provides accurate results for the lowest energy eigenvalue E(N,S,s) for each value of the total spin quantum number S. In particular, the results are substantially more accurate than those provided by the rotational band approximation. For s <= 5/2, data are presented for all even N <= 20, which are particularly relevant for experiments on finite magnetic rings. Furthermore, we find that for s > 1 the dependence of E(N,S,s) on s can be described by a scaling relation, and this relation is shown to hold well for ring sizes up to N = 80 for all intrinsic spins in the range 3/2 <= s <= 7/2. Considering ring sizes in the interval 8 <= N <= 50, we find that the energy gap between the ground state and the first excited state approaches zero proportional to 1/N^a, where a = 0.76 for s = 3/2 and a = 0.84 for s = 5/2. Finally, we demonstrate the usefulness of our present results for E(N,S,s) by examining the Fe12 ring-type magnetic molecule, leading to a new, more accurate estimate of the exchange constant for this system than has been obtained heretofore.Comment: Submitted to Physical Review B, 10 pages, 10 figure

Exchange-coupling constants, spin density map, and Q dependence of the inelastic neutron scattering intensity in single-molecule magnets

The Q dependence of the inelastic neutron scattering (INS) intensity of transitions within the ground-state spin multiplet of single-molecule magnets (SMMs) is considered. For these transitions, the Q dependence is related to the spin density map in the ground state, which in turn is governed by the Heisenberg exchange interactions in the cluster. This provides the possibility to infer the exchange-coupling constants from the Q dependence of the INS transitions within the spin ground state. The potential of this strategy is explored for the M = +-10 -> +- 9 transition within the S = 10 multiplet of the molecule Mn12 as an example. The Q dependence is calculated for powder as well as single-crystal Mn12 samples for various exchange-coupling situations discussed in the literature. The results are compared to literature data on a powder sample of Mn12 and to measurements on an oriented array of about 500 single-crystals of Mn12. The calculated Q dependence exhibits significant variation with the exchange-coupling constants, in particular for a single-crystal sample, but the experimental findings did not permit an unambiguous determination. However, although challenging, suitable experiments are within the reach of today's instruments.Comment: 11 pages, 6 figures, REVTEX4, to appear in PR