相关论文: Ehrlich-Schwoebel Effect for Organic Molecules: Di…
The perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA) and 1,4,5,8-naphthalene-tetracaboxylic-dianhydride (NTCDA) are planar pi-stacking organic molecules that have been shown to be excellent model compounds for studying the growth and…
This study presents a comprehensive and innovative exploration of how the surface potential energy landscape influences meander formation. Using the Vicinal Cellular Automaton model, which distinguishes surface diffusion from adatom…
Motivated by the recent investigations on instabilities caused by Schwoebel barriers during growth and their effects on growth or sublimation by step flows, we have investigated, using the Stillinger-Weber potential, how this step edge…
The diffusion coefficient of single particles in the presence of Ehrlich-Schwoebel barriers (ESB)is considered. An exact expression is given for the diffusion coefficient on linear chains with random arrangements of ESB. The results are…
The electronic polarization energies, P = (P+) + (P-), of a PTCDA (perylenetetracarboxylic acid dianhydride) cation and anion in a crystalline thin film on a metallic substrate are computed and compared with measurements of the PTCDA…
The formation of mounded surfaces in epitaxial growth is attributed to the presence of barriers against interlayer diffusion in the terrace edges, known as Ehrlich-Schwoebel (ES) barriers. We investigate a model for epitaxial growth using a…
The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of…
Recently, the nucleation rate on top of a terrace during the irreversible growth of a crystal surface by MBE has been determined exactly. In this paper we go beyond the standard model usually employed to study the nucleation process, and we…
We performed molecular statics calculations of energy barriers for adatom moves in the vicinity of steps on Pt(111) surface. We used the semi-empirical many-body Rosato--Guillope--Legrand potential and we systematically calculated barriers…
Machine-learned potential energy surfaces (PESs) for molecules with more than 10 atoms are typically forced to use lower-level electronic structure methods such as density functional theory and second-order Moller-Plesset perturbation…
We study minimum-energy pathways (MEPs) between the branches of metastable helical structures in chiral nematic liquid crystals (CNLCs)subjected to the electric field applied across the cell. By performing stability analysis we have found…
The formation of three-dimensional structures during the epitaxial growth of films is associated to the reflection of diffusing particles in descending terraces due to the presence of the so-called Ehrlich-Schwoebel (ES) barrier. We…
The formation of a metal/PTCDA (3, 4, 9, 10-perylenetetracarboxylic dianhydride) interface barrier is analyzed using weak-chemisorption theory. The electronic structure of the uncoupled PTCDA molecule and of the metal surface is calculated.…
We describe an impedance-based method for cell barrier integrity testing. A four-electrode electrical impedance spectroscopy (EIS) setup can be realized by simply connecting a commercial chopstick-like electrode (STX-1) to a potentiostat…
Astrophysical shocks are often studied in the high Mach number limit but weakly compressive fast shocks can occur in magnetic reconnection outflows and are considered to be a site of particle energization in solar flares. Here we study the…
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used…
The results of a detailed study of the topological insulator Bi$_2$Se$_3$ surface state energy structure in the vicinity of surface steps using scanning tunneling microscopy and spectroscopy methods are presented. An increase in the…
We present an efficient algorithm for calculating the minimum energy path (MEP) and energy barriers between local minima on a multidimensional potential energy surface (PES). Such paths play a central role in the understanding of transition…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
The surface energy, the one-particle distribution function of electrons, etc. of a semi-bounded metal within the framework of the semi-infinite jellium are calculated. The influence of the potential barrier height on these characteristics…