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Single-layer $\it{h}$-BN is known to have edges with unique magnetism, however, in the commonly fabricated multilayer $\text{AA}^{\prime}$-$\it{h}$-BN, edge relaxations occur that create interlayer bonds and eliminate the unpaired electrons…
Hexagonal boron nitride (BN), one of the very few layered insulators, plays a crucial role in 2D materials research. In particular, BN grown with a high pressure technique has proven to be an excellent substrate material for graphene and…
Many applications of molecular layers deposited on metal surfaces, ranging from single-atom catalysis to on-surface magnetochemistry and biosensing, rely on the use of thermal cycles to regenerate the pristine properties of the system.…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
A recent suggestion that acetamide, \ce{CH3C(O)NH2}, could be readily formed on water-ice grains by the acid induced addition of water across the \ce{CN} bond is now shown to be valid. Computational modelling of the reaction between…
We investigate the structural parameters, i.e. bond lengths and bond angles of chiral tubes of various chiralities. The procedure used is based on helical and rotational symmetries and Tersoff potential. The results indicate that at ambient…
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
The electronic structure of monolayer hexagonal boron nitride grown on Ni by the diffusion and precipitation method was studied by x-ray absorption spectroscopy, emission spectroscopy, x-ray photoelectron spectroscopy and micro-ultraviolet…
Usually the ions in solid are in the positive oxidation states or in the negative oxidation state depending upon the chemical environment. It is highly unusual for an ion having both positive as well as negative oxidation state in a…
Monolayer hBN has attracted interest as a potentially weakly interacting 2D insulating layer in heterostructures. Recently, wafer-scale hBN growth on Cu(111) has been demonstrated for semiconductor chip fabrication processes and transistor…
The textures associated with a point defect centered in a circular domain of a thin film with XY-like ordering have been analyzed. The family of equilibrium textures, both stable and metastable, can be classified by a new radial topological…
The proper design of DNA sequences allows for the formation of well defined supramolecular units with controlled interactions via a consecution of self-assembling processes. Here, we benefit from the controlled DNA self-assembly to…
The nuclear polarization of $\mathrm{H}_2$ molecules formed by recombination of nuclear polarized H atoms on the surface of a storage cell initially coated with a silicon-based polymer has been measured by using the longitudinal double-spin…
The scalable synthesis of two-dimensional (2D) hexagonal boron nitride (h-BN) is of great interest for its numerous applications in novel electronic devices. Highly-crystalline h-BN films, with single-crystal sizes up to hundreds of…
Recently, it has been demonstrated [Magee et al., Phys. Rev. Lett. 96, 207802 (2006)] that isolated, square-well homopolymers can spontaneously break chiral symmetry and freeze into helical structures at sufficiently low temperatures. This…
Large-area single-crystal monolayers of two-dimensional (2D) materials such as graphene and hexagonal boron nitride (h-BN) can be grown by chemical vapour deposition (CVD). However, the high temperatures and fast timescales at which the…
Atom-layered hexagonal boron nitride (hBN), with excellent stability, flat surface and large bandgap, has been reported to be the best 2D insulator to open up the great possibilities for exciting potential applications in electronics,…
Lateral superlattices in 2D materials are emerging as a powerful platform for exploring novel quantum phenomena, which can be realized through the proximity coupling in forming moir\'e pattern with another layer. This approach, however, is…
Unique nanorod precipitates with a core-shell structure are found to nucleate from the grain boundaries of a bulk nanocrystalline Al-Ni-Y alloy fabricated via powder consolidation, contributing significantly to stabilization and…