相关论文: On the Structural Stability and Optical Properties…
Schwarzites are 3D crystalline porous materials exhibiting the shape of Triply Periodic Minimal Surfaces (TPMS). They possess negative Gaussian curvature, created by the presence of rings with more than six sp2-hybridized carbon atoms.…
Schwarzites are porous structures that present negative Gaussian curvatures. Although initially proposed for carbon, in principle, schwarzites of other elements are possible. In this work, we have carried out a detailed investigation of the…
We carried out fully atomistic reactive molecular dynamics simulations to study the mechanical behavior of six newly proposed hybrid schwarzite-based structures (interlocked petal-schwarzites). Schwarzites are carbon crystalline…
Schwarzites are crystalline, 3D porous structures with stable negative curvature formed of sp2-hybridized carbon atoms. These structures present topologies with tunable porous size and shape and unusual mechanical properties. In this work,…
Schwarzites are porous crystalline structures with Gaussian negative curvature. In this work, we investigated the mechanical behavior and energy absorption properties of two carbon-based diamond schwarzites (D688 and D8bal). We carried out…
Schwarzites are porous (spongy-like) carbon allotropes with negative Gaussian curvatures. They were proposed by Mackay and Terrones inspired by the works of the German mathematician Hermann Schwarz on Triply-Periodic Minimal Surfaces…
We investigated through fully atomistic molecular dynamics simulations, the mechanical behavior (compressive and tensile) and energy absorption properties of two families (primitive (P688 and P8bal) and gyroid (G688 and G8bal)) of…
The 3D porous carbon-based structures called Schwarzites have been recently a subject of renewed interest due to the possibility of being synthesized in the near future. These structures exhibit negatively curvature topologies with tuneable…
Triply Periodic Minimal Surfaces (TPMS) possess locally minimized surface area under the constraint of periodic boundary conditions. Different families of surfaces were obtained with different topologies satisfying such conditions. Examples…
We use ab initio density functional calculations to study the stability, elastic properties and electronic structure of sp2 carbon minimal surfaces with negative Gaussian curvature, called schwarzites. We focus on two systems with cubic…
Carbon atoms can form structures in one, two, and three dimensions due to its unique chemical versatility. In terms of thermal conductivity, carbon polymorphs cover a wide range from very low values with amorphous carbon to very high values…
Nature-occurring structures exhibiting unique topological features such as complex and gradient porosity has been the basis to create new materials and/or structures. Most studies have been focused on complex periodic porous structures but…
Band gap tuning and dielectric properties of small organic ligands adsorbed on bidimensional germanium monolayers (germanene) have been investigated using first-principles calculations. We show that the adsorption of these small groups…
The search for carbon-based materials with tailored dimensionality and properties remains an important topic in materials science, particularly for applications in electronics, photonics, and nanomechanics. Among the emerging platforms in…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
A novel method for the direct correlation at the nanoscale of structural and optical properties of single GaAs nanowires is reported. Nanowires consisting of 100% wurtzite and nanowires presenting zinc-blende/wurtzite polytypism are…
Graphdiyne and graphyne are carbon-based two-dimensional (2D) porous atomic lattices, with outstanding physics and excellent application prospects for advanced technologies, like nanoelectronics and energy storage systems. During the last…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
Van der Waals (vdW) heterostructures consisting of two dimensional materials offer a platform to obtain material by design and are very attractive owing to novel electronic states. Research on 2D van der Waals heterostructures (vdWH) has so…
Graphene nanoribbons are semiconductor nanostructures with great potentials in nanoelectronics. Their realization particularly with small lateral dimensions below a few nanometers, however, remains challenging. Here we theoretically analyze…