Topological properties of the bond-modulated honeycomb lattice

We study the combined effects of lattice deformation, e-e interaction and spin-orbit coupling in a two-dimensional (2D) honeycomb lattice. We adopt different kinds of hopping modulation--generalized dimerization and a Kekule distortion--and calculate topological invariants for the non-interacting system and for the interacting system. We identify the parameter range (Hubbard U, hopping modulation, spin-orbit coupling) where the 2D system behaves as a trivial insulator or Quantum Spin Hall Insulator.Comment: 8 pages, 4 figures: discussion improved, typos corrected, references updated. Matches version published in PR

Topological invariants in interacting Quantum Spin Hall: a Cluster Perturbation Theory approach

Using Cluster Perturbation Theory we calculate Green's functions, quasi-particle energies and topological invariants for interacting electrons on a 2-D honeycomb lattice, with intrinsic spin-orbit coupling and on-site e-e interaction. This allows to define the parameter range (Hubbard U vs spin-orbit coupling) where the 2D system behaves as a trivial insulator or Quantum Spin Hall insulator. This behavior is confirmed by the existence of gapless quasi-particle states in honeycomb ribbons. We have discussed the importance of the cluster symmetry and the effects of the lack of full translation symmetry typical of CPT and of most Quantum Cluster approaches. Comments on the limits of applicability of the method are also provided.Comment: 7 pages, 7 figures: discussion improved, one figure added, references updated. Matches version published in New J. Phy

Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system presents, we show that TDDFT is able to provide an accurate description of the excited state properties of the system. In particular we calculate the photo-absorption spectrum of the supra-molecular assembly, and we provide an interpretation of the photo-excitation mechanism in terms of the properties of the component moieties. The spectrum is in good agreement with experimental data, and provides useful insight on the photo-induced charge transfer mechanism which characterizes the system.Comment: Accepted for publication on JPC, March 09th 200

Long-term trends of PM10-bound arsenic, cadmium, nickel, and lead across the Veneto region (NE Italy)

Since the mid-90s, the European Community has adopted increasingly stringent air quality standards. Consequently, air quality has generally improved across Europe. However, current EU standards are still breached in some European hotspots. The Veneto region (NE Italy) lies in the eastern part of the Po Valley, a major European hotspot for air pollution, where EU standards for particulate matter, nitrogen oxides and ozone are still breached at some sites. This study aims to analyse the PM10-bound arsenic, cadmium, nickel, and lead concentrations over a 10 years-long period (2010-2020) in the Veneto Region by using data collected by the local environmental protection agency (ARPAV) in 20 sampling stations mostly distributed across the plain areas of the region and categorized as rural (RUR), urban (URB), and suburban (SUB) background, industrial (IND) and traffic (TRA) hotspots (Figure 1). The comprehensive dataset discussed in this study was statistically investigated to detect the seasonal trends, their relationship with other air pollutants and meteorological parameters and their spatial variations at a regional scale. This study completes previous air quality studies over the Veneto region for gaseous pollutants and bulk PM10 (Masiol et al. 2017). Samplings were carried out according to CEN EN 12341:1998 standard on quartz fibre filters and were continuous for 24 h, starting at midnight. The gravimetric determination of PM10 mass was measured following the CEN EN 12341:2014 standard. The elemental analysis was performed using an ICP-MS (Agilent 7700) after acid digestion (EN 14902:2005). The trends were analysed using different approaches on the monthly-averaged data. The shape of trends and their seasonal variations were assessed through the seasonal-trend decomposition time series procedure based on “Loess” (STL). The linear trends were computed by the Mann-Kendall trend test (p < 0.05) and the Theil-Sen nonparametric estimator of slope (MK-TS). Since this latter analysis assumes monotonic linear trends and does not consider the shape of trends, the presence of possible breakpoints was investigated using the piecewise regression. Generally, monthly patterns of all analysed elements show higher concentrations during winter, following PM10 concentrations. Some exceptions were detected and discussed. Results of trend analysis indicate statistically significant negative (decreasing) or null linear trends in almost all stations. A few positive (increasing) but not statistically significant trends were also detected. Some sites showed rapid decreases occurred in short periods and linked to peculiar events or local causes. Among others, several sites across the Venice area showed significant drops of arsenic concentrations after the REACH (Registration Evaluation Authorisation of Chemicals) implementation (Formenton et al., 2021). Data used in this study are provided by ARPAV (Agenzia Regionale per la Prevenzione e Protezione Ambientale del Veneto, https://www.arpa.veneto.it/)

Thermal denaturation of fluctuating finite DNA chains: the role of bending rigidity in bubble nucleation

Statistical DNA models available in the literature are often effective models where the base-pair state only (unbroken or broken) is considered. Because of a decrease by a factor of 30 of the effective bending rigidity of a sequence of broken bonds, or bubble, compared to the double stranded state, the inclusion of the molecular conformational degrees of freedom in a more general mesoscopic model is needed. In this paper we do so by presenting a 1D Ising model, which describes the internal base pair states, coupled to a discrete worm like chain model describing the chain configurations [J. Palmeri, M. Manghi, and N. Destainville, Phys. Rev. Lett. 99, 088103 (2007)]. This coupled model is exactly solved using a transfer matrix technique that presents an analogy with the path integral treatment of a quantum two-state diatomic molecule. When the chain fluctuations are integrated out, the denaturation transition temperature and width emerge naturally as an explicit function of the model parameters of a well defined Hamiltonian, revealing that the transition is driven by the difference in bending (entropy dominated) free energy between bubble and double-stranded segments. The calculated melting curve (fraction of open base pairs) is in good agreement with the experimental melting profile of polydA-polydT. The predicted variation of the mean-square-radius as a function of temperature leads to a coherent novel explanation for the experimentally observed thermal viscosity transition. Finally, the influence of the DNA strand length is studied in detail, underlining the importance of finite size effects, even for DNA made of several thousand base pairs.Comment: Latex, 28 pages pdf, 9 figure

On-site correlation in valence and core states of ferromagnetic nickel

We present a method which allows to include narrow-band correlation effects into the description of both valence and core states and we apply it to the prototypical case of nickel. The results of an ab-initio band calculation are used as input mean-field eigenstates for the calculation of self-energy corrections and spectral functions according to a three-body scattering solution of a multi-orbital Hubbard hamiltonian. The calculated quasi-particle spectra show a remarkable agreement with photoemission data in terms of band width, exchange splitting, satellite energy position of valence states, spin polarization of both the main line and the satellite of the 3p core level.Comment: 14 pages, 10 PostScript figures, RevTeX, submitted to PR

Raman signatures of classical and quantum phases in coupled dots: A theoretical prediction

We study electron molecules in realistic vertically coupled quantum dots in a strong magnetic field. Computing the energy spectrum, pair correlation functions, and dynamical form factor as a function of inter-dot coupling via diagonalization of the many-body Hamiltonian, we identify structural transitions between different phases, some of which do not have a classical counterpart. The calculated Raman cross section shows how such phases can be experimentally singled out.Comment: 9 pages, 2 postscript figures, 1 colour postscript figure, Latex 2e, Europhysics Letters style and epsfig macros. Submitted to Europhysics Letter

A possible explanation for the discrepancy between ELISA and neutralising antibodies to tetanus toxin

The structure and protective activity of tetanus antibodies elicited in rabbits after whole-cell pertussis diphtheria-tetanus vaccine (DTPw) vaccination was studied. ELISA antibody levels and toxin neutralisation activity (TNT) were measured in individual serum samples. The ratio of symmetric and asymmetric (functionally monovalent) IgG molecules was determined by concanavalin A (Con A) chromatography. This test is based on the fact that the carbohydrate group responsible for the molecular asymmetry has high affinity for the lectin Con A. Asymmetric molecule ratio was observed to increase with immunisation time, as well as differences between TNT and ELISA levels. All serum samples were overestimated by ELISA as compared to TNT assay, in line with the markedly higher proportion of asymmetric molecules which have lower toxin neutralising activity. Protective levels could not be predicted reasonably from ELISA results below 0.222 IU/ml, because this methodology fails to discriminate between both types of antibodies and only an in vivo serum neutralisation procedure (TNT) reflects the true neutralising serum activity. Copyright (C) 2000 Elsevier Science Ltd.Fil: Dokmetjian, Jose Christian. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Estudios de la Inmunidad Humoral Prof. Ricardo A. Margni. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Instituto de Estudios de la Inmunidad Humoral Prof. Ricardo A. Margni; ArgentinaFil: Della Valle, C.. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Estudios de la Inmunidad Humoral Prof. Ricardo A. Margni. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Instituto de Estudios de la Inmunidad Humoral Prof. Ricardo A. Margni; ArgentinaFil: Lavigne, V.. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Estudios de la Inmunidad Humoral Prof. Ricardo A. Margni. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Instituto de Estudios de la Inmunidad Humoral Prof. Ricardo A. Margni; ArgentinaFil: De Luján, Calcagno M.. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Departamento de Físico Matemática; ArgentinaFil: Manghi, Marcela Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Estudios de la Inmunidad Humoral Prof. Ricardo A. Margni. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Instituto de Estudios de la Inmunidad Humoral Prof. Ricardo A. Margni; Argentin

Mesoscopic models for DNA stretching under force: new results and comparison to experiments

Single molecule experiments on B-DNA stretching have revealed one or two structural transitions, when increasing the external force. They are characterized by a sudden increase of DNA contour length and a decrease of the bending rigidity. It has been proposed that the first transition, at forces of 60--80 pN, is a transition from B to S-DNA, viewed as a stretched duplex DNA, while the second one, at stronger forces, is a strand peeling resulting in single stranded DNAs (ssDNA), similar to thermal denaturation. But due to experimental conditions these two transitions can overlap, for instance for poly(dA-dT). We derive analytical formula using a coupled discrete worm like chain-Ising model. Our model takes into account bending rigidity, discreteness of the chain, linear and non-linear (for ssDNA) bond stretching. In the limit of zero force, this model simplifies into a coupled model already developed by us for studying thermal DNA melting, establishing a connexion with previous fitting parameter values for denaturation profiles. We find that: (i) ssDNA is fitted, using an analytical formula, over a nanoNewton range with only three free parameters, the contour length, the bending modulus and the monomer size; (ii) a surprisingly good fit on this force range is possible only by choosing a monomer size of 0.2 nm, almost 4 times smaller than the ssDNA nucleobase length; (iii) mesoscopic models are not able to fit B to ssDNA (or S to ss) transitions; (iv) an analytical formula for fitting B to S transitions is derived in the strong force approximation and for long DNAs, which is in excellent agreement with exact transfer matrix calculations; (v) this formula fits perfectly well poly(dG-dC) and $\lambda$-DNA force-extension curves with consistent parameter values; (vi) a coherent picture, where S to ssDNA transitions are much more sensitive to base-pair sequence than the B to S one, emerges.Comment: 14 pages, 9 figure