Starting from exact eigenstates for a symmetric ring, we derive a low-energy effective generalized Anderson Hamiltonian which contains two spin doublets with opposite momenta and a singlet for the neutral molecule. For benzene, the singlet (doublets) represent the ground state of the neutral (singly charged) molecule. We calculate the non-equilibrium conductance through a benzene molecule, doped with one electron or a hole (i.e. in the Kondo regime), and connected to two conducting leads at different positions. We solve the problem using the Keldysh formalism and the non-crossing approximation. When the leads are connected in the para position (at 180°), the model is equivalent to the ordinary impurity Anderson model and its known properties are recovered. For other positions, there is a partial destructive interference in the co-tunneling processes involving the two doublets and, as a consequence, the Kondo temperature and the height and width of the central peak (for bias voltage V(b) near zero) of the differential conductance G = dI/dV(b) (where I is the current) are reduced. In addition, two peaks at finite V(b) appear. We study the position of these peaks, the temperature dependence of G and the spectral densities. Our formalism can also be applied to carbon nanotube quantum dots with intervalley mixing.
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http://dx.doi.org/10.1088/0953-8984/24/36/365301 | DOI Listing |
Ecol Lett
January 2025
UMR CNRS 7058 « Ecologie et Dynamique Des Systèmes Anthropisés » (EDYSAN), Université de Picardie Jules Verne, Amiens Cedex, France.
Previous studies have demonstrated legacy effects of current species distributions to past environmental conditions, but the temporal extent of such time lag dynamics remains unknown. Here, we have developed a non-equilibrium Species Distribution Modelling (SDM) approach quantifying the temporal extent that must be taken into account to capture 95% of the effect that a given time series of past environmental conditions has on the current distribution of a species. We applied this approach on the distribution of 92 European forest birds in response to past trajectories of change in forest cover and climate.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, P. R. China.
Synthesis of 2D quasi-hexagonal phase C (qHP C) has opened avenues for its application as a novel catalytic support. This study investigates the structure, stability, and anisotropic properties of Cu clusters anchored on the qHP C surface through density functional theory calculations. Our findings reveal that the Cu cluster preferentially occupies the intrinsic holes of the qHP C via one of its tetrahedral faces, resulting in enhanced stability and conductivity, with a significantly reduced band gap of 0.
View Article and Find Full Text PDFJ Phys Condens Matter
January 2025
Biozentrum, University of Basel, Spitalstrasse 41, Basel, Basel-Stadt, 4056, SWITZERLAND.
Activity and autonomous motion are fundamental aspects of many living and engineering systems. Here, the scale of biological agents covers a wide range, from nanomotors, cytoskeleton, and cells, to insects, fish, birds, and people. Inspired by biological active systems, various types of autonomous synthetic nano- and micromachines have been designed, which provide the basis for multifunctional, highly responsive, intelligent active materials.
View Article and Find Full Text PDFNanoscale
January 2025
Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education, School of Physics and Technology, Wuhan University, Wuhan 430072, People's Republic of China.
Superlattices are significant means to reduce the lattice thermal conductivity of thermoelectric materials and optimize their performance. In this work, using high-precision first-principles based neural network potentials combined with non-equilibrium molecular dynamics simulations and the phonon Boltzmann transport equation, the lattice thermal conductivities of BiTe monolayer and lateral BiTe/SbTe monolayer superlattices are thoroughly investigated. As the period length increases, the thermal conductivity shows a trend of an initial decrease followed by an increase, which aligns with conventional observations.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed Matter, Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic Physics, School of Physics, Xi'an Jiaotong University, 710049, Xi'an, Shaanxi, P. R. China.
Exploration of new superconducting or superhard transition-metal borides has attracted extensive interest in the past few decades. In this study, we conducted comprehensive theoretical investigations in the scandium-boron binary system by employing a structural search method based upon first-principles density functional theory. Among the six predicted superconducting scandium-borides, ScB (3̄) has the highest superconducting transition temperature = 12.
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