Related papers: Clathrate Structure of Fullerite C60
Based on a simple model for ordering of hexagons on square planar lattice, an attempt has been made to consider possible structure of C(_{60}) fullerite in its low temperature phase. It is shown that hexagons, imitating fullerens oriented…
The recent experimental fabrication of monolayer and few-layer C60 polymers paves the way for synthesizing two-dimensional cluster-assembled materials. Compared to atoms with the SO(3) symmetry, clusters as superatoms (e.g., C60) have an…
On the quest for efficient thermoelectrics, semiconducting behavior is a targeted property. Yet, this is often difficult to achieve due to the complex interplay between electronic structure, temperature, and disorder. We find this to be the…
To understand the most-recent experiment on room-temperature superconductivity in carbonaceous sulfur hydride (CSH) systems under high pressure, we have performed extensive stoichiometry and structure searches of ternary CSH compounds using…
The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16…
The thermal conductivity of polycrystalline semiconductors with type-I clathrate hydrate crystal structure is reported. Ge clathrates (doped with Sr and/or Eu) exhibit lattice thermal conductivities typical of amorphous materials.…
The discovery of clathrate superhydrides has approached the long-standing dream of room-temperature superconductivity and thus inspired their prosperous research under high pressure. However, how to experimentally optimize these compelling…
A novel allotrope of carbon with $P2/m$ symmetry was identified during an \emph{ab-initio} minima-hopping structural search which we call $M10$-carbon. This structure is predicted to be more stable than graphite at pressures above 14.4 GPa…
The current paper presents the second part of the study devoted to composites formed by fullerene C60 and single-walled carbon nanotube ([C60-(4,4)] carbon nanobud). The formation of composites is considered from the basic points related to…
Optical properties of fullerite C$_{60}$ single crystals saturated with hydrogen and nitrogen molecules were studied in the temperature range from 20 K to 230 K using the spectral-luminescent method. Saturation was carried out under a…
Superconducting behavior even under harsh ambient conditions is expected to occur in La@C(60) if it could be isolated from the primary metallofullerene soot when functionalized by CF(3) radicals. We use ab initio density functional theory…
In this paper we present a first-principles study of the high-pressure superconducting phase diagram of calcium alanates (Ca-Al-H), based on ab-initio crystal structure prediction and anisotropic Migdal-Eliashberg Theory. Calcium alanates…
The discovery of nearly room-temperature superconductivity in superhydrides has motivated further materials research for conventional superconductors. To realize the moderately high critical temperature $(T_\mathrm{c})$ in materials…
The structural and electronic properties of germanium clathrates Ge$_{46}$ and K$_8$Ge$_{46}$ are studied by first principles calculations within the local density approximation. The equilibrium structures are obtained by {\em ab initio}…
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…
A singular evolution toward an insulating phase, shown by 23Na and 13C NMR, has been observed in the superconducting fullerides (NH3)xNaK2C60 for x>1. Unlike most common cases, this insulating phase is non magnetic and 13C spin lattice…
The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…
Cyclodextrins (CD) are a family of oligosaccharides with a toroid shape, which exhibit a remarkable ability to include guest molecules in their internal cavity providing a hydrophobic environment for poorly soluble molecules. Recently new…
Understanding how superconductivity emerges and collapses in correlated electron systems remains a central challenge in condensed matter physics. As a recently discovered member of the high temperature superconductor family, bilayer…
Alkali-fulleride superconductors with a maximum critical temperature Tc of 40 K exhibit similar electronic phase diagram with unconventional high-Tc superconductors where the superconductivity resides proximate to a magnetic Mott-insulating…