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Linear sp carbon nanostructures are gathering interest for the physical properties of one-dimensional (1D) systems. At present, the main obstacle to the synthesis and study of these systems is their instability. Here we present a simple…
Prominences show a surprising amount of fine structure and it is widely believed that their threads, as seen in H$\alpha$ observations, provide indirect information concerning magnetic field topology. We investigate the spontaneous…
Colloidal particles are often seen as big atoms that can be directly observed in real space. They are therefore playing an increasingly important role as model systems to study processes of interest in condensed matter physics such as…
In this work we report new silicon and germanium tubular nanostructures with no corresponding stable carbon analogues. The electronic and mechanical properties of these new tubes were investigated through ab initio methods. Our results show…
In this work we present ab initio calculations of the formation energies and stability of different types of multi-vacancies in carbon nanotubes. We demonstrate that, as in the case of graphene, the reconstruction of the defects has drastic…
We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…
We use first principles simulations to investigate the electronic properties of a set of carbon nanocages with a bipartite structure. These nanocages are exclusively formed by hexagonal and tetragonal rings and we show they feature frontier…
Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these…
Based on first-principles calculations we predict a peculiar growth process, where carbon adatoms adsorbed to graphene readily diffuse above room temperature and nucleate segments of linear carbon chains attached to graphene. These chains…
The solidity of glassy materials is believed to be due to the cage formed around each particle by its neighbors, but in reality the details of cage-formation remain elusive [1-4]. This cage starts to be formed at the onset…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope, named pentagraphene (PG), was proposed. In this study, we…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
We propose a previously unexplored way to form Nb nanowires from NbCl$_3$ molecules inside carbon nanotubes (CNTs). We have studied this reaction by ab initio density functional calculations and found it to be catalytically promoted in…
Molybdenum carbide (Mo2C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they are effective for deoxygenation and can catalyze certain reactions that typically occur on noble metals.…
A mechanically bistable single-walled carbon nanotube can act as a variable-shaped capacitor with a voltage-controlled transition between collapsed and inflated states. This external control parameter provides a means to tune the system so…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their…
Fuels dispersed with engineered nanoparticle additives, or nanofuels, are desirable for the vastly different combustion properties such as combustion rate and ignition delay they exhibit compared to base fuels. The stability of such…