相关论文: Thermodynamic sampling of materials using neutral-…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Large samples of experimentally produced graphene are polycrystalline. For the study of this material, it helps to have realistic computer samples that are also polycrystalline. A common approach to produce such samples in computer…
Graphane is a quasi-two-dimensional material consisting of a single layer of fully hydrogenated graphene, with a C:H ratio of 1. We study nuclear quantum effects in the so-called chair-graphane by using path-integral molecular dynamics…
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical…
We investigate the adsorption sites of $3d$ transition metal (TM) adatoms by means of low-temperature scanning tunneling microscopy and spectroscopy. Co and Ni adatoms were adsorbed on two types of graphene on SiC(0001), i.e. pristine…
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…
Rhombohedral multilayer graphene (RMG) offers a highly tunable platform for correlated electron physics, featuring field-effect control of magnetic, superconducting, and topological phases[1-24]. The promise of these materials has been held…
The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
In this study, we report a different strategy to prepare graphene nanopapers from direct vacuum filtration. Instead of the conventional method, i.e. thermal annealing nanopapers at extremely high temperatures prepared from graphene oxide…
Exploring the free-energy landscape along reaction coordinates or system parameters $\lambda$ is central to many studies of high-dimensional model systems in physics, e.g. large molecules or spin glasses. In simulations this usually…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
We investigated the thermodynamic properties of graphene in a noncommutative phase-space in the presence of a constant magnetic field. In particular, we determined the behaviour of the main thermodynamical functions: the Helmholtz free…
Topology is a powerful recent concept asserting that quantum states could be globally protected against local perturbations. Dissipationless topologically protected states are thus of major fundamental interest as well as of practical…
Hydrogen (H2) is a promising carbon-neutral energy carrier. However, its deployment is limited by the lack of lightweight, reversible storage media that operate under practical conditions. Here, we establish nitrogen-doped graphdiyne…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
The possibility to control the commensurability and distance between graphene layers separated by a dielectric spacer is considered by the example of a heterostructure consisting of double-layer graphene separated by atomic layers of argon.…
The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…
This work builds on the previous introduction [1] of a coupled experimental-computational system devised to fully characterize the thermal behavior of complex 3D submicron electronic devices. The new system replaces the laser-based surface…
Accurate free energy representations are crucial for understanding phase dynamics in materials. We employ a scale-bridging approach to incorporate atomistic information into our free energy model by training a neural network on DFT-informed…