We introduce an integrable spin ladder model and study its exact solution, correlation functions, and entanglement properties. The model supports two particle types (corresponding to the even and odd sublattices), such that the scattering phases are constants: Particles of the same type scatter as free fermions, whereas the interparticle phase shift is a constant tuned by an interaction parameter. Therefore, the spin ladder bears similarities with anyonic models. We present exact results for the spectrum and correlation functions, and we study the sublattice entanglement by numerical means.
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http://dx.doi.org/10.1103/PhysRevE.106.044120 | DOI Listing |
Nat Commun
January 2025
College of Polymer Science and Engineering, State Key Laboratory of Polymer Materials Engineering, Sichuan University, 610065 Chengdu, China.
Dual-atom catalysts featuring synergetic dinuclear active sites, have the potential of breaking the linear scaling relationship of the well-established single-atom catalysts for oxygen reduction reaction; however, the design of dual-atom catalysts with rationalized local microenvironment for high activity and selectivity remains a great challenge. Here we design a bisalphen ladder polymer with well-defined densely populated binuclear cobalt sites on Ketjenblack substrates. The strong electron coupling effect between the fully-conjugated ladder structure and carbon substrates enhances the electron transfer between the cobalt center and oxygen intermediates, inducing the low-to-high spin transition for the 3d electron of Co(II).
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, Nadia, Mohanpur 741246, WB, India.
In this paper, we demonstrate the performance of several density-based methods in predicting the inversion of S1 and T1 states of a few N-heterocyclic triangulene based fused ring molecules (popularly known as INVEST molecules) with an eye to identify a well performing but cost-effective preliminary screening method. Both conventional linear-response time-dependent density functional theory (LR-TDDFT) and ΔSCF methods (namely maximum overlap method, square-gradient minimization method, and restricted open-shell Kohn-Sham) are considered for excited state computations using exchange-correlation (XC) functionals from different rungs of Jacob's ladder. A well-justified systematism is observed in the performance of the functionals when compared against fully internally contracted multireference configuration interaction singles and doubles and/or equation of motion coupled-cluster singles and doubles (EOM-CCSD), with the most important feature being the capture of spin-polarization in the presence of correlation.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
In the present work, we studied 27 FeH and 6 FeH electronic states using multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), and coupled cluster singles doubles and perturbative triples [CCSD(T)] wavefunction theory (WFT) calculations conjoined with large quadruple- and quintuple- quality correlation consistent basis sets. We report their potential energy curves (PEC), energy related properties, spectroscopic parameters, and spin-orbit couplings. Dipole moment curves (DMC) and transition dipole moment curves (TDMC) of several low-lying electronic states of FeH and FeH are also introduced.
View Article and Find Full Text PDFInorg Chem
December 2024
School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan, Hubei 430074, China.
J Am Chem Soc
December 2024
Key Laboratory for the Physics and Chemistry of Nanodevices, School of Electronics, Peking University, Beijing 100871, China.
As silicon-based integrated circuits continue to shrink, their molecular characteristics become more pronounced. However, the structure-property relationship of silicon-based molecular junctions remains to be elucidated. Here, an intuitive explanation of the effects of backbone dihedral angles on transport properties in permethylated oligosilanes is presented employing the Ladder C model Hamiltonian combined with nonequilibrium Green's function formalism.
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