Related papers: Creating molecular structures from bilayer graphen…
One- and two-dimensional bilayer systems are examples of ultra-tunable quantum materials that are considered as the basis for the new generation of electronic and photonic devices. Here we develop a general theory of the electron band…
Fullerenes are an allotrope of carbon having hollow, cage-like structure. Atoms in the molecule are arranged in pentagonal and hexagonal rings, such that each atom is connected to three other atoms. Simple polyhedra having only pentagonal…
We report on graphene-like exfoliation of the large-area crystalline films and ribbons of bismuth telluride with the thicknesses of a few atoms. It is demonstrated that bismuth telluride, the most important material for thermoelectric…
Hyperuniform materials, characterized by their suppressed density fluctuations and vanishing structure factors as the wave number approaches zero, represent a unique state of matter that straddles the boundary between order and randomness.…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
Combining graphene with other novel layered materials is a possible way for engineering the band structure of charge carriers. Strong spin-orbit coupling in BiTeX compounds and the recent fabrication of a single layer of BiTeI points…
Molecules intercalating two-dimensional (2D) materials form complex structures that have been mostly characterized by spatially averaged techniques. Here we use aberration-corrected scanning transmission electron microscopy and…
Low-symmetry 2D materials---such as ReS$_2$ and ReSe$_2$ monolayers, black phosphorus monolayers, group-IV monochalcogenide monolayers, borophene, among others---have more complex atomistic structures than the honeycomb lattices of…
Research on graphene and other two-dimensional atomic crystals is intense and likely to remain one of the hottest topics in condensed matter physics and materials science for many years. Looking beyond this field, isolated atomic planes can…
We study the atomic structure of twisted bilayer graphene, with very small mismatch angles ($\theta \sim 0.28^0$), a topic of intense recent interest. We use simulations, in which we combine a recently presented semi-empirical potential for…
Graphene, as an atomic-thick ultrasoft membrane, almost has no resistance against out-of-plane deformations and, therefore, it is always wrinkled to a certain degree. Recently, corrugated structures and their effects on the electronic…
We present a compositional and structural investigation of silicene, germanene, and stanene bilayers from first-principles. Due to the staggering of the individual layers, several stacking patterns are possible, most of which are not…
The stacking and bending of graphene are trivial but extremely powerful agents of control over graphene's manifold physics. By changing the twist angle, one can drive the system over a plethora of exotic states via strong electron…
In a previous work arXiv:physics/0611108v2, it was shown that the volume spanned by a molecular system in its conformational space can be effectively bounded by a polyhedral cone, this cone is described by means of a simple combinatorial…
C60 molecules form spontaneously during vaporization of carbon associated with intense heating and turbulence such as in electrical arcs or flames. Self-organization of fluctuations in the highly turbulent (chaotic) atomized carbon vapor…
The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using it ab initio molecular dynamics. We show under what conditions it is possible to obtain a linear atomic chain via pulling of the graphene…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
The current state of the art in structural biology is led by NMR, X-ray crystallography and TEM investigations. These powerful tools however all rely on averaging over a large ensemble of molecules. Here, we present an alternative concept…
Phosphorene, a monolayer of black phosphorus (BP), is an elemental two-dimensional material with interesting physical properties, such as high charge carrier mobility and exotic anisotropic in-plane properties. To fundamentally understand…
Searching for novel two-dimensional (2D) materials is crucial for the development of the next generation technologies such as electronics, optoelectronics, electrochemistry and biomedicine. In this work, we designed a series of 2D materials…