相关论文: Functionalized adamantane: fundamental building bl…

We have investigated through fully atomistic reactive molecular dynamics and DFT simulations, the mechanical properties and fracture dynamics of novamene, a new 3D carbon allotrope structure recently proposed. Our results showed that…

Two-dimensional boron (borophene) is featured by its structural polymorphs and distinct in-plane anisotropy, opening opportunities to achieve tailored electronic properties by intermixing different phases. Here, using scanning tunneling…

Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…

The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…

In the present work we have studied the structural and electronic properties of recently synthesized elusive free standing triangulene using density functional theory. Triangulene, which is a type of graphene quantum dot, is a molecule with…

The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal…

DNA nanostructures with programmable shape and interactions can be used as building blocks for the self-assembly of crystalline materials with prescribed nanoscale features, holding a vast technological potential. Structural rigidity and…

Nanocrystals, used as building blocks, may self-assemble in long-range ordered assemblies socalled supracrystals. Different structures FCC, BCC but also Frank-Kasper phases have been observed and the roles of the soft ligands surrounding…

Engineered $Na_{0.75}CoO_2$ is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three elements with outmost electronic configurations, (1) an open d…

Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…

Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…

The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…

We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the…

In this work, we present a comparative first principles study of mechanical properties, electronic structure, phonon dispersion relation, electron-phonon coupling and magnetism in three isostructural superconductors, namely, ThFeAsN,…

Rhombohedral B$_{12}$ unit is viewed as a host matrix embedding linear tri-atomic arrangements of elements (E) resulting in a relatively large family of boron-rich compounds with B$_{12}${E-E-E} generic formulation. The present work focuses…

This research delves into the synthesis and characterization of novel liquid crystal compounds derived from benzo[b]Ithiophene cores, focusing on their potential applications in microwave technology. Two synthetic strategies were developed…

We calculate the optical properties of atomic-sized core-shell graphene - boron nitride nanoflakes with triangular shaped crossection using the density functional theory. The optical properties can be tuned by using different sizes and…

The preferred location of boron and phosphorus in oxidized free-standing Si nanoparticles was investigated using a first-principles density functional approach. The calculated formation energies indicate that P should segregate to the…

Linear nanotubular boron-carbon heterojunctions are systematically constructed and studied with the help of ab initio total energy calculations. The structural compatibility of the two classes of materials is shown, and a simple recipe that…

We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…