相关论文: Disassembling one-dimensional chains in molybdenum…
The physical model describing the influence of the electronic subsystem on the properties of one-dimensional chains of metal is presented. It is shown that depending on an interaction potential between atoms in one-dimensional system…
Using Molecular Dynamics simulations, we study the force-induced detachment of a coarse-grained model polymer chain from an adhesive substrate. One of the chain ends is thereby pulled at constant speed off the attractive substrate and the…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
In the field of atomically thin 2D materials, oxides are relatively unexplored in spite of the large number of layered oxide structures amenable to exfoliation. There is an increasing interest in ultra-thin film oxide nanostructures from…
Two-dimensional (2D) transition metal nitrides (TMNs) are new members in the 2D materials family with a wide range of applications. Particularly, highly crystalline and large area thin films of TMNs are potentially promising for…
Molecular self-assembly is a well-known technique to create highly functional nanostructures on surfaces. Self-assembly on two-dimensional materials is a developing field and has already resulted in the discovery of several rich and…
Computer simulation studies on the miscibility behavior and single chain properties in binary polymer blends are reviewed. We consider blends of various architectures in order to identify important architectural parameters on a coarse…
A kinetic Monte Carlo approach is applied to study physical mechanisms responsible for the breakup of nanowires with the diamond cubic crystal structure into a chain of nanoparticles discovered in preceding experiments on Silicon nanowires.…
Two-dimensional multi-layer materials with an induced moir\'e pattern, either due to strain or relative twist between layers, provide a versatile platform for exploring strongly correlated and topological electronic phenomena. While these…
Graphene and other recently developed 2D materials exhibit exceptionally strong in-plane stiffness. Relaxation of few-layer structures, either free-standing or on slightly mismatched substrates occurs mostly through out-of-plane bending and…
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of various Moco model systems on structural relaxation and the…
Through extensive molecular simulations we determine a phase diagram of attractive, flexible polymer chains in two and three dimensions. A surprisingly rich collection of distinct crystal morphologies appear, which can be finely tuned…
The last decade has seen intense research in materials with reduced dimensionality. The low dimensionality leads to interesting electronic behavior due to electronic confinement and reduced screening. The investigations have to a large…
We study the electrical and transport properties of monoatomic Mo wires with different structural characteristics. We consider first periodic wires with inter-atomic distances ranging between the dimerized wire to that formed by equidistant…
Strongly interacting electrons in layered materials give rise to a plethora of emergent phenomena, such as unconventional superconductivity. heavy fermions, and spin textures with non-trivial topology. Similar effects can also be observed…
The properties of Mo_6S_3I_6 nanowires were investigated with ab initio calculations based on the density-functional theory. The molecules build weakly coupled one-dimensional chains with three sulfur atoms in the bridging planes between…
Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged as a new class of two-dimensional (2D) semiconductors with extraordinary properties including the direct band gap in the visible frequency range, the…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
Two- or three-dimensional metals are usually well described by weakly interacting, fermionic quasiparticles. This concept breaks down in one dimension due to strong Coulomb interactions. There, low-energy electronic excitations are expected…
The electronic properties of graphene under any arbitrary uniaxial strain field are obtained by an exact mapping of the corresponding tight-binding Hamiltonian into an effective one-dimensional modulated chain. For a periodic modulation,…