Related papers: Finding the stable structures of 2D hexagonal mate…
Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
Within a first principles framework, we study the electronic structure of the recently synthesized polymeric coordination compound Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene (CuCCP), which has been suggested to be a good realization…
While an increasing number of two-dimensional (2D) materials, including graphene and silicene, have already been realized, others have only been predicted. An interesting example is the two-dimensional form of silicon carbide (2D-SiC).…
The work presents a study on the quantum theory of periodic graphs applied to mono- and bilayer hexagonal materials. Different parameters associated with the atoms present at the vertices of these materials were analyzed, verifying the…
New ultra-hard rhombohedral B2N2 and BC2N - or hexagonal B6N6 and B3C6N3 - are derived from 3R graphite based on crystal chemistry rationale schematizing a mechanism for 2D => 3D transformation. Full unconstrained geometry optimizations…
The quest for a successful condensed matter theory that incorporates diffusion of cations, whose trajectories are restricted to a honeycomb/hexagonal pattern prevalent in honeycomb layered materials is ongoing, with the recent progress…
Two dimensional (2D) layered materials have recently gained renewed interest due to their exotic electronic properties along with high specific surface area. The prospects of exploiting these properties in sensing, catalysis, energy…
We consider a classical, two-dimensional system of identical particles which interact via a finite-ranged, repulsive pair potential. We assume that the system is in a crystalline phase. We calculate the normal vibrational modes of a…
Designing new 2D systems with tunable properties is an important subject for science and technology. Starting from graphene, we developed an algorithm to systematically generate 2D carbon crystals belonging to the family of graphdiynes…
The fundamental principles underlying the arrangement of elements into solid compounds with an enormous variety of crystal structures are still largely unknown. This study presents a general overview of the structure types appearing in an…
Recent technological advances in controlling materials have developed methods to produce idealized two-dimensional (2D) electron systems such as heterogeneous interfaces, molecular-beam-epitaxy (MBE) grown atomic layers, exfoliated thin…
We show that two graphene layers stacked directly on top of each other (AA stacking) form strong chemical bonds when the distance between planes is 0.156 nm. Simultaneously, C-C in-plane bonds are considerably weakened from partial…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
A structure model of atoms of two sizes, interacting with Lennard-Jones potentials and simulated by molecular dynamics, was observed to freeze into a decagonal quasicrystal dominated by Frank-Kasper coordination shells and closely related…
The extreme sensitivity of 2D materials to defects and nanostructure requires precise imaging techniques to verify presence of desirable and absence of undesirable features in the atomic geometry. Helium-ion beams have emerged as a…
Current research on three-dimensional metamaterial has largely focused on conventional strut, plate, and shell-based lattice designs. Although these designs offer several advantages, they possess inherent limitations that can restrict their…
The ground-state of two-dimensional (2D) systems of classical particles interacting pairwisely by the generalized Lennard-Jones potential is studied. Taking the surface area per particle $A$ as a free parameter and restricting oneself to…
First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag…
We study the low energy phase structure of SU(2) gauge theories in three-dimensional spacetime, at finite baryon density. The pseudoreality of representations of SU(2) permits an analytic study of a real baryon chemical potential, and the…