Related papers: The classical molecular dynamics simulation of gra…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
Mixed-dimensional heterostructures composed of two-dimensional (2D) and three-dimensional (3D) materials are undisputed next-generation materials for engineered devices due to their changeable properties. The present work computationally…
An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often needed to describe the intermolecular interactions, while most…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
The possibility of designing nanoelectromechanical systems (NEMS) based on relative motion or vibrations of graphene layers is analyzed. Ab initio and empirical calculations of the potential relief of interlayer interaction energy in…
Introducing electric fields into density functional theory (DFT) calculations is essential for understanding electrochemical processes, interfacial phenomena, and the behavior of materials under applied bias. However, applying user-defined…
A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…
Reduced graphene oxide (rGO) exhibits strong anisotropic light absorption and high compatibility with photonic integrated chips, making it a promising material for implementing high performance onchip polarization selective devices. The…
A novel two-dimensional carbon allotrope called PCF-graphene has been theoretically proposed. The development of its nanostructured morphology has arrangement a non-aromatic molecule cyclooctatetraene as a precursor (poly-cyclooctatetraene…
We discuss various approaches to modeling the interatomic interactions for molecular dynamics with special focus on the geometrical structural properties. The type of interactions considered are so called reactive force fields, i.e.…
The creation of pseudo-magnetic fields in strained graphene has emerged as a promising route to allow observing intriguing physical phenomena that would be unattainable with laboratory superconducting magnets. Scanning tunneling…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability of MD relies on the force field (FF) used to describe…
The complexity of binary droplet collisions increases for the collision of immiscible liquids with the occurrence of triple lines and thin encapsulating films. The Volume of Fluid (VOF) method is extended with an efficient interface…
Intercalation of different species under graphene on metals is an effective way to tailor electronic properties of these systems. Here we present the successful intercalation of metallic (Cu) and gaseous (oxygen) specimens underneath…
This study presents an advanced numerical framework that integrates experimentally acquired Atomic Force Microscope (AFM) data into high-fidelity simulations for adhesive rough contact problems, bridging the gap between experimental physics…
Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contribute to a target output, while removing the degrees of…
As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
An uncertainty in studying twisted bilayer graphene (TBG) is the minimum energy geometry, which strongly affects the electronic structure. The minimum energy geometry is determined by the potential energy surface, which is dominated by van…