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Register a new userIntrinsic Rashba coupling due to Hydrogen bonding in DNA
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We present an analytical model for the role of hydrogen bonding on the spin-orbit coupling of model DNA molecule. Here we analyze in detail the electric fields due to the polarization of the Hydrogen bond on the DNA base pairs and derive, within tight binding analytical band folding approach, an intrinsic Rashba coupling which should dictate the order of the spin active effects in the Chiral-Induced Spin Selectivity (CISS) effect. The coupling found is ten times larger than the intrinsic coupling estimated previously and points to the predominant role of hydrogen bonding in addition to chirality in the case of biological molecules. We expect similar dominant effects in oligopeptides, where the chiral structure is supported by hydrogen-bonding and bears on orbital carrying transport electrons.
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State of the art nanomechanical resonators present quality factors Q ~ 10^3 - 10^5, which are much lower than those that can be naively extrapolated from the behavior of micromechanical resonators. We analyze the dissipation mechanism that arises in nanomechanical beam-structures due to the tunneling of mesoscopic phonons between the beam and its supports (known as clamping losses). We derive the environmental force spectral density that determines the quantum Brownian motion of a given resonance. Our treatment is valid for low frequencies and provides the leading contribution in the aspect ratio. This yields fundamental limits for the Q-values which are described by simple scaling laws and are relevant for state of the art experimental structures. In this context, for resonant frequencies in the 0.1-1GHz range, while this dissipation mechanism can limit flexural resonators it is found to be negligible for torsional ones. In the case of structureless 3D supports the corresponding environmental spectral densities are Ohmic for flexural resonators and super-Ohmic for torsional ones, while for 2D slab supports they yield 1/f noise. Furthermore analogous results are established for the case of suspended semiconducting single-walled carbon nanotubes. Finally, we provide a general expression for the spectral density that allows to extend our treatment to other geometries and illustrate its use by applying it to a microtoroid. Our analysis is relevant for applications in high precision measurements and for the prospects of probing quantum effects in a macroscopic mechanical degree of freedom.
Evidence is presented for the finite wave vector crossing of the two lowest one-dimensional spin-split subbands in quantum point contacts fabricated from two-dimensional hole gases with strong spin-orbit interaction. This phenomenon offers an elegant explanation for the anomalous sign of the spin polarization filtered by a point contact, as observed in magnetic focusing experiments. Anticrossing is introduced by a magnetic field parallel to the channel or an asymmetric potential transverse to it. Controlling the magnitude of the spin-splitting affords a novel mechanism for inverting the sign of the spin polarization.
Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer system, (H2O)2, have also been discovered. However, obtaining the quantitative contribution of these MOs to the H-bond interaction is still problematic. In this work, we introduced the orbital-resolved electron density projected integral (EDPI) along the H-bond to approach this problem. The calculations show that, surprisingly, the electronic occupied orbital (HOMO-4) of (H2O)2 accounts for about 40% of the electron density at the bond critical point. Moreover, the charge transfer analysis visualizes the electron accumulating effect of the orbital interaction within the H-bond between water molecules, supporting its covalent-like character. Our work expands the classical understanding of H-bond with specific contributions from certain MOs, and will also advance further research into such covalency and offer quantitative electronic structure insights into intermolecular systems.
The comment by O. Entin-Wohlman, A. Aharony, and Y. Utsumi, on our paper S. Varela, I. Zambrano, B. Berche, V. Mujica, and E. Medina, Phys. Rev. B 101, 241410(R) (2020) makes a few points related to the validity of our model, especially in the light of the interpretation of Bardarsons theorem: in the presence of time reversal symmetry and for half-integral spin the transmission eigenvalues of the two terminal scattering matrix come in (Kramers) degenerate pairs. The authors of the comment first propose an ansatz for the wave function in the spin active region and go on to show that the resulting transmission does not show spin dependence, reasoning that spin dependence would violate Bardarsons assertion. Here we clearly show that the ansatz presented assumes spin-momentum independence from the outset and thus just addresses the spinless particle problem. We then find the appropriate eigenfunction contemplating spin-momentum coupling and show that the resulting spectrum obeys Bardarsons theorem. Finally we show that the allowed wavevectors are the ones assumed in the original paper and thus the original conclusions follow. We recognize that the Hamiltonian in our paper written in local coordinates on a helix was deceptively simple and offer the expressions of how it should be written to more overtly convey the physics involved. The relation between spin polarization and torque becomes clear, as described in our paper. This response is a very important clarification in relation to the implications of Bardarsons theorem concerning the possibility of spin polarization in one dimensional systems in the linear regime.
First principle calculations of charge transfer in DNA molecules are computationally expensive given that charge carriers migrate in interaction with intra- and inter-molecular atomic motion. Screening sequences, e.g. to identify excellent electrical conductors is challenging even when adopting coarse-grained models and effective computational schemes that do not explicitly describe atomic dynamics. In this work, we present a machine learning (ML) model that allows the inexpensive prediction of the electrical conductance of millions of {it long} double-stranded DNA (dsDNA) sequences, reducing computational costs by orders of magnitude. The algorithm is trained on {it short} DNA nanojunctions with $n=3-7$ base pairs. The electrical conductance of the training set is computed with a quantum scattering method, which captures charge-nuclei scattering processes. We demonstrate that the ML method accurately predicts the electrical conductance of varied dsDNA junctions tracing different transport mechanisms: coherent (short-range) quantum tunneling, on-resonance (ballistic) transport, and incoherent site-to-site hopping. Furthermore, the ML approach supports physical observations that clusters of nucleotides regulate DNA transport behavior. The input features tested in this work could be used in other ML studies of charge transport in complex polymers, in the search for promising electronic and thermoelectric materials.
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