Related papers: Is There a Stable Bucky-diamond Structure for SiC …
At ambient pressure, sodium, chlorine, and their only known compound NaCl, have well-understood crystal structures and chemical bonding. Sodium is a nearly-free-electron metal with the bcc structure. Chlorine is a molecular crystal,…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…
The tin-vacancy center in diamond (SnV) has emerged as a compelling building block for realizing next-generation quantum networks thanks to its excellent optical and spin properties. Coupling to photonic crystal cavities (PCCs) promises to…
The process of fracture in ductile metals involves the nucleation, growth, and linking of voids. This process takes place both at the low rates involved in typical engineering applications and at the high rates associated with dynamic…
A twin boundary (TB) is a common low energy planar defect in crystals including those with the atomic diamond structure (C, Si, Ge, etc.). We study twins in a self-assembled soft matter block copolymer (BCP) supramolecular crystal having…
We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…
By means of ab initio calculations within the density functional theory, we have found that B80 fullerenes can condense to form stable face-centered-cubic fcc solids. It is shown that when forming a crystal, B80 cages are geometrically…
In our Letter (Phys. Rev. Lett. 134, 043402 (2025)), we proposed a self-bound shell-shaped BEC in a three-component ($1,2,3$) Bose gas, where $(2,3)$ and $(1,2)$ droplets are linked as core-shell structure. A recent Comment (Ancilotto,…
According to microscopic calculations with antisymmetrized molecular dynamics, we studied cluster features in stable and unstable nuclei. A variety of structure was found in stable and unstable nuclei in the $p$-shell and $sd$-shell…
Novel extended networks of C8, Si8 and silicon carbide Si4C4 are proposed based on crystal chemistry rationale and optimized structures to ground state energies and derived physical properties within the density functional theory (DFT). The…
To understand the formation of the Bergman cluster in the F-type icosahedral quasicrystal, crystallographic relations between the quasicrystal and the intermetallic-compound H and Zn$_{23}$Y$_6$ phases in the Zn-Mg-Y alloy system were…
Single atoms and few-atom nanoclusters are of high interest in catalysis and plasmonics, but pathways for their fabrication and stable placement remain scarce. We report here the self-assembly of room-temperature-stable single indium (In)…
On the basis of a topological discussion as well as an {\it ab initio} calculation, we show that it is possible to construct a fullerene-like Si cage by doping of a transition metal atom. The cage is a simple 3-polytope which maximizes the…
The diamond-SiC composite has a low density and the highest possible speed of sound among existing materials except for the diamond. The composite is synthesized by a complex exothermic chemical reaction between diamond powder and liquid…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
We propose a semi-empirical quark model of nucleon structure, so-called, Strongly Correlated Quark Model, SCQM, which possess the features of both non-relativistic and relativistic quark models. Based on SU(3) color symmetry it includes the…
We propose to identify the new "intermediate" morphology in subsaturation nuclear matter observed in a recent quantum molecular dynamics simulation with the ordered bicontinuous double-diamond structure known in block copolymers. We…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
We show that, at the percolation threshold, two percolating AB clusters form in the diamond structure simultaneously instead of the usual one in the common site percolation problems. The structure of these two clusters and the related…