Related papers: The hydrogen molecule in a vice
Nanoscale molecular transport plays a crucial role in regulating mass diffusion and responsiveness in condensed matter systems. In soft porous crystals, in particular, adsorption of guest molecules induces host framework deformation and…
We calculate the photoionization cross-section of a molecular endohedral. We limit ourselves to two-atomic molecules. The consideration is much more complex than for atomic endohedrals because the system even for almost spherical fullerenes…
The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…
We explore the ground state of a single hydrogen molecule within an interstitial channel (IC) of a bundle of carbon nanotubes. A previous (variational) study found that when many molecules are present, comprising a dense fluid, the nanotube…
Vibrational modes of molecules are fundamental properties determined by intramolecular bonding, atomic masses, and molecular geometry, and often serve as important channels for dissipation in nanoscale processes. Although single-molecule…
We study the motion (translational, vibrational, and rotational) of a diatomic impurity immersed in an electron liquid and exposed to electronic current. An approach based on the linear response time-dependent density functional theory…
The scanning tunneling microscopy induced luminescence (STML) can be used to probe the optical and electronic properties of molecules. Concerning the vibronic coupling, we model the molecule as a two-level system with the vibrational…
The glass transition remains unclarified in condensed matter physics. Investigating the mechanical properties of glass is challenging because any global deformation that may result in shear rejuvenation requires an astronomical relaxation…
We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…
The world of nanoscales in fluidics is the frontier where the continuum of fluid mechanics meets the atomic, and even quantum, nature of matter. While water dynamics remains largely classical under extreme confinement, several experiments…
The current-induced vibrational dynamics is a key factor determining the stability of molecular nanojunctions. Beyond conventional Joule heating, a different mechanism caused by nonconservative current-induced forces has been predicted for…
One of the main macroscopic differences between ordinary and highly viscous fluids is the lack of transverse sound in the first and possibility of its excitation in the second. In modern high-mobility conductors (Weyl semimetals,…
In order to study the tunneling of electrons through an interacting, 1D, dimerized molecule connected to leads, we consider the persistent current in a ring embedding this molecule. We find numerically that, for spinless fermions, a…
In ultra-pure materials electrons may exhibit a collective motion similar to the hydrodynamic flow of a viscous fluid, the phenomenon with far reaching consequences in a wide range of many body systems from black holes to high-temperature…
Molecules of bisthiolterthiophene have been adsorbed on the two facing gold electrodes of a mechanically controllable break junction in order to form metal-molecule(s)-metal junctions. Current-voltage (I-V) characteristics have been…
Helical structures like alpha helices, DNA, and microtubules have profound importance in biology. It has been suggested that these periodic arrangements of constituent units could support collective excitations similarly to crystalline…
Microorganisms often encounter strong confinement and complex hydrodynamic flows while navigating their habitats. Combining finite-element methods and stochastic simulations, we study the interplay of active transport and heterogeneous…
The role of the tip in inelastic electron tunneling spectroscopy (IETS) performed with scanning tunneling microscopes (STM) is theoretically addressed via first-principles simulations of vibrational spectra of single carbon monoxide (CO)…
The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant…
We investigate transport through a mononuclear transition-metal complex with strong tunnel coupling to two electrodes. The ground state of this molecule is a singlet while the first excited state is a triplet. We show that a modulation of…