Related papers: Functionalized adamantane: fundamental building bl…

The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set.…

The stability of atomic intercalated boron nitride K4 crystal structures, XBN (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by the geometric optimization and frozen phonon…

In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…

In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons,…

We report density functional theory calculations on the crystal structure, elastic, lattice dynamics and electronic properties of iso-structural layered monoclinic alkali azides, LiN3 and NaN3. The effect of van der Waals interactions on…

We present ab initio local-density-functional electronic structure calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically stable reconstructions, namely the N adatom, N3 triangle models on the (111), the (2x1),…

We present results of computer simulations of amorphous Si3B3N7 ceramics. The computed pair correlation functions are in agreement with the experimental results. Regarding the structural properties of the B-N, Si-N and N-Si/B coordination…

The fabrication of nanomaterials involves self-ordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to equip molecules with functional groups. However, focusing on…

We report self-assembly and phase transition behavior of lower diamondoid molecules and their primary derivatives using molecular dynamic (MD) simulation and density functional theory (DFT) calculations. Two lower diamondoids (adamantane…

We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry [Science, 300,…

Compounds crystallizing in the structure of NaZr$_2$(PO$_4$)$_3$ (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18…

The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground…

We report the stability and electronic structures of the boron nitride nanotubes (BNNTs) with diameters below 4 A by semi-empirical quantum mechanical molecular dynamics simulations and ab initio calculations. Among them (3,0), (3,1),…

A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),…

Potassium 1,1$'$-dinitroamino-5,5$'$ bistetrazolate (K$_2$DNABT) is a nitrogen rich (50.3 $\%$ by weight, \ce{K2C2N12O4}) green primary explosive with high performance characteristics namely velocity of detonation (D = 8.33 km/s),…

The recent synthesis of a four-fold silylated sila-adamantane molecule (C$_{24}$H$_{72}$Si$_{14}$, T$_d$), [J. Fischer, J. Baumgartner, and C. Marschner, {\it Science} {\bf 310,} (2005) 825] is the first attempt of making the silicon…

The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…

Self-assembled functionalized nano particles are at the focus of a number of potential applications, in particular for molecular scale electronics devices. Here we perform experiments of self-assembly of 10 nm Au nano particles (NPs),…

Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…

Triboelectric nanogenerators (TENGs) are major drivers in on-site power generation for smart devices, enable self-powered sensors, and introduce novel catalytic processes. Here, we present the advantages of adamantane plasma layers as…