Related papers: Carbon Dimer in Silicon Cage: A Class of Highly St…
An ideal one-dimensional electronic system is formed along atomic chains on Au-decorated vicinal silicon surfaces but the nature of its low temperature phases has been puzzled for last two decades. Here, we unambiguously identify the low…
Bulk silicon carbide (SiC) is a very promising material system for bio-applications and quantum sensing. However, its optical activity lies beyond the near infrared spectral window for in-vivo imaging and fiber communications due to a large…
We have calculated electron spin interactions in chains of Sc@C82 endohedral fullerenes in isolation and inserted into a semiconducting or metallic single-walled carbon nanotube to form a peapod. Using hybrid density functional theory…
In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: (a) linear carbon chains C$_{n} (n=2-10)$ and (b) ladder-like planar boron chains B$_{n} (n=4-14)$. The polarizabilities of…
Fundamental theories and models of many-body physics can be probed in experiments on ultracold atoms held in place by electromagnetic fields. In particular, of considerable interest are systems under curved confinement, since they can yield…
We study the existence and stability of multisite discrete breathers in two prototypical non-square Klein-Gordon lattices, namely a honeycomb and a hexagonal one. In the honeycomb case we consider six-site configurations and find that for…
We report the discovery of weak topological insulators by ab initio calculations in a honeycomb lattice. We propose a structure with an odd number of layers in the primitive unit-cell as a prerequisite for forming weak topological…
A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $\pi$ structure of these molecules allows for the possibility of novel electronic…
Within the relativistic Hartree-Fock-Bogoliubov (RHFB) theory, the structure properties of Carbon isotopes are systematically studied. In order to reproduce the experiment data, we take the finite-range Gogny D1S with a strength factor $f$…
The weakly-bound molecular clusters (D2O)2-CO and (D2O)3-CO are observed in the C-O stretch fundamental region (~2150 cm-1), and their rotationally-resolved infrared spectra yield precise rotational parameters. The corresponding H2O…
We present the results of over 90 tight-binding molecular-dynamics simulations of collisions between three- and five-atom silicon clusters, at a system temperature of 2000K. Much the most likely products are found to be two 'magic'…
Sufficiently strong inter-site interactions in extended-Hubbard and XXZ spin models result in dynamically-bound clusters at neighboring sites. We show that the dynamics of these clusters in two-dimensional lattices is remarkably different…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
The unknown quantum electronic conductance across nanojunctions made of silicon-doped carbon wires between carbon leads is investigated. This is done by an appropriate generalization of the phase field matching theory for the…
The form and stability properties of axisymmetric and spherically symmetric stationary states in two and three dimensions, respectively, are elucidated for Bose-Einstein condensates. These states include the ground state, central vortices,…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
The accurate determination of the preferred ${\rm Si}_{12}{\rm C}_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly…
First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is…
Some of the stable isotopes of silicon and carbon have zero nuclear spin, whereas many of the other elements that constitute semiconductors consist entirely of stable isotopes that have nuclear spins. Silicon and diamond crystals composed…
The Dirac bands and flat bands are difficult to coexist because they represent two extreme ends of electronic properties. However, in this paper, we propose a carbon-Kagome-lattice (CKL) family based on first-principles calculations, and…