相关论文: Carbon Dimer in Silicon Cage: A Class of Highly St…

Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…

Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…

Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…

Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO$_2$ emissions. However, the current storage mechanism of hydrogen molecules in carbon fibre tanks detracts from the fuel economy of hydrogen…

We show that the stability of three-dimensional Skyrmions in trapped Bose-Einstein condensates depends critically on scattering lengths, atom numbers, trap rotation and trap anisotropy. In particular, for the $^{87}$Rb $|F=1,m_{f}=-1>$,…

Density-functional theory is used to study the geometric and electronic structure of cationic Si16^+ clusters with a Ti, V or Cr dopant atom. Through unbiased global geometry optimization based on the basin-hopping approach we confirm that…

We report the production of covalently bonded selenium double-helices within the narrow cavity inside double-wall carbon nanotubes. The double-helix structure, characterized by high-resolution transmission electron microscopy and X-ray…

To explain the effect of electron density saturation at high phosphorus concentrations the model of negatively charged phosphorus clusters was compared with the experimental data. A number of negatively charged clusters incorporating a…

We present a critical theoretical study of electronic properties of silicon nanoclusters, in particular the roles played by symmetry, relaxation, and hydrogen passivation on the the stability, the gap states and the energy gap of the system…

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…

In this article, we present our results on bilayers assembled upon strategic placement of Cd$_6$Se$_6$ clusters. These bilayers are studied for their stability and electronic structure with the help of density functional theory and are…

Bare silicon dimers on hydrogen-terminated Si(100) have two dangling bonds. These are atomically localized regions of high state density near to and within the bulk silicon band gap. We studied bare silicon dimers as monomeric units.…

Silicene, an analogue of graphene, was so far predicted to be the only two-dimensional silicon (2D-Si) with massless Dirac fermions. Here we predict a brand new 2D-Si Dirac semimetal, which we name siliconeet [silik'ni:t]. Unexpectedly, it…

The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storage media is studied using first-principles density functional theory. The Ti atom is strongly attached at one end of the carbon chains via d-p hybridization, forming…

The hypothesis that holes doped into high-Tc cuprate superconductors organize themselves in two-dimensional (2D) array of diagonal stripes is discussed, and, on the basis of this hypothesis, a new microscopic model of superconductivity is…

We calculate the stability diagram for a trapped normal Fermi or Bose gas with dipole-dipole interactions. Our study characterizes the roles of trap geometry and temperature on the stability using Hartree-Fock theory. We find that exchange…

Harper's Theorem states that, in a hypercube, among all sets of a given fixed size the Hamming balls have minimal closed neighbourhoods. In this paper we prove a stability-like result for Harper's Theorem: if the closed neighbourhood of a…

Two-dimensional silicon carbide stands out among 2D materials, primarily due to its notable band gap, unlike its carbon-based counterparts. However, the binary nature and non-layered structure of bulk SiC present challenges in fabricating…

The distribution of holes in Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$ (SCCO) is revisited with semi-emperical reanalysis of the x-ray absorption (XAS) data and exact-diagonalized cluster calculations. A new interpretation of the XAS data leads to…

Insulating-metallic transition mediated by substitutional atoms is predicted in a series of two-dimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [Carbon 137 (2018) 266] according to rational…