Related papers: Quantum effects in surface diffusion: application …
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this work, based on the transfer matrix method and…
Quantum size effects in armchair graphene nano-ribbons (AGNR) with hydrogen termination are investigated via density functional theory (DFT) in Kohn-Sham formulation. "Selection rules" will be formulated, that allow to extract…
The adsorption and diffusion of H atoms on beta-PtO2(001) surface have been studied using first-principles calculations. The chemisorbed H atoms are found to bind preferentially on the top sites of O atoms due to the much larger adsorption…
The resistivity and the mobility of Carbon doped GaAs nanowires have been studied for different doping concentrations. Surface effects have been evaluated by comparing upassivated with passivated nanowires. We directly see the influence of…
Motivated by recent research of Nikitin et al. (J.Phys.D vol. 49, 055301(2009)), we examine the effects of interatomic interactions on adatom surface diffusion. By using a mean-field approach in the random walk problem, we derive a…
The structure of the electron quantum size levels in spherical nanocrystals is studied in the framework of an eight--band effective mass model at zero and weak magnetic fields. The effect of the nanocrystal surface is modeled through the…
We develop a theoretical framework for electron transfer (ET) at graphene defects, treating the surface as a Dirac cone with a localized defect state coupled to a vibrational environment. Using a polaron transformation combined with a…
Recently developed model allows for simulations of electric field influence on the surface states. The results of slab simulations show considerable change of the energy of quantum states in the electric field, i.e. Stark Effect associated…
Due to Klein tunneling in graphene only quasi-bound states are realized in graphene quantum dots by electrostatic gating. Particles in the quasi-bound states are trapped inside the dot for a finite time and they keep bouncing back and forth…
The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there is…
Although surface diffusion is critical for many physical and chemical processes, including the epitaxial growth of crystals and heterogeneous catalysis, it is particularly challenging to directly study. Here, we estimate the carbon adatom…
In this paper we present generic properties of quantum transport in mono-layer graphene. In the scheme of the Kubo-Geenwood formula, we compute the square spreading of wave packets of a given energy with is directly related to conductivity.…
Ab initio calculations were applied to large size slabs simulations for determination of the properties of the principal structures of the stoichiometric GaN(0001) surface. The results are different from published previously: stoichiometric…
The charge transfer (ionization) of hydrogen Rydberg atoms (principal quantum number $n=25-34$) incident at a Cu(100) surface is investigated. Unlike fully metallic surfaces, where the Rydberg electron energy is degenerate with the…
Nucleon drift and diffusion mechanisms in central collisions of asymmetric heavy-ions at near-barrier energies are investigated in the framework of a stochastic mean-field approach. Expressions for diffusion and drift coefficients for…
We present density functional theory (DFT) based non-equilibrium Green's function (NEGF) calculations for the conductance through a nitrobenzene molecule, which is anchored by pyridil-groups to Au electrodes. This work is building up on…
Solid-melt interfaces play a pivotal role in governing crystal growth and metal-mediated epitaxy of gallium nitride (GaN) and other semiconductor materials. Using atomistic simulations based on machine-learning interatomic potentials…
This paper concerns the derivation of radiative transfer equations for acoustic waves propagating in a randomly fluctuating half-space in the weak-scattering regime, and the study of boundary effects through an asymptotic analysis of the…
Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…
We address the mechanism of early stages of growth and shape transition of the unique nanowall network (NwN) nanostructure of GaN by experimentally monitoring its controlled growth using PA-MBE and complementing it by…