Related papers: All-nitrogen cages and molecular crystals: Topolog…

Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…

The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…

Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…

Cubic gauche polynitrogen (cg-N) is an attractive high-energy density material. However, high-pressure synthesized cg-N will decompose at low-pressure and cannot exist at ambient conditions. Here, the stabilities of cg-N surfaces with and…

We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…

Carbon nanostructures with zigzag edges exhibit unique properties with exciting potential applications. Such nanostructures are generally synthesized under vacuum because their zigzag edges are unstable under ambient conditions: a barrier…

The B36N36 fullerene-like cage structure was proposed as candidate structure for the single-shell boron-nitride cages observed in electron-beam irradiation experiment. We have performed all electron density functional calculations, with…

Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is…

We determine, by means of density functional theory, the stability and the structure of graphene nanoribbon (GNR) edges in presence of molecules such as oxygen, water, ammonia, and carbon dioxide. As in the case of hydrogen-terminated…

Porous graphene (PG) is a graphene derivative endowed of nanoporous architectures. This material possesses a particular structure with interconnected networks of high pore volume, producing membranes with a large surface area. Experiments…

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…

In contrast to carbon, which forms long polymeric chains, all-nitrogen chains are very unstable. Here we found that nitrogen and hydrogen directly react at room temperature and pressures of about 35 GPa forming a mixture of nitrogen…

We map the high-pressure phase diagram of nitrogen hydrate up to 16 GPa at room temperature by combining neutron diffraction, Raman spectroscopy, and crystal structure prediction. We reveal a rich sequence of structural transformations,…

We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…

Microinstabilities exhibit a rich variety of behavior in stellarators due to the many degrees of freedom in the magnetic geometry. It has recently been found that certain stellarators (quasi-isodynamic ones with maximum-$J$ geometry) are…

We employ a novel Monte Carlo simulation scheme to elucidate the stabilization of neutral colloidal microspheres by means of highly-charged nanoparticles [V. Tohver et al., Proc. Natl. Acad. Sci. U.S.A. 98, 8950 (2001)]. In accordance with…

We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states Ti$_3$N$_2$, Ti$_4$N$_3$, Ti$_6$N$_5$ at atmospheric pressure, and…

Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…

1D van der Waals heterostructures (1D vdWH) were recently reported to be successfully synthesized. We perform molecular dynamics simulations to investigate the buckling behavior of a 1D vdWH composed of inner carbon nanotube, a middle boron…

Tellurium can form nanowires of helical atomic chains. Given their unique one-dimensional van der Waals structure, these nanowires are expected to show remarkably different physical and electronic properties than bulk tellurium. Here we…