Related papers: New Superhard Phases for 3D C60-based Fullerites
Some new methods for the extraction of CKM phases $\alpha$ and $\gamma$ using flavor SU(3) symmetry have been suggested through the construction of rigid polygons in the complex plane with sides equal to the decay amplitudes of B mesons…
We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…
The current paper presents the third part of the study devoted to composites formed by fullerene C60 and two graphene nanosheets ([C60+(5,5)] and ([C60+(9, 8)] graphene nanobuds). The formation of composites is considered from the basic…
Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomers (n = 1, 3, 5, 7, 9, 11, 13) by extending the dodecahedrane…
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…
Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization…
There has been a long-standing debate about the mechanism of the unusual superconductivity in alkali-intercalated fulleride superconductors. In this work, using high-resolution angle-resolved photoemission spectroscopy, we systematically…
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…
The polymeric phase of nitrogen connected by the lower (than three) order N-N bonds has been long sought after for the potential application as high energy density materials. Here we report a hitherto unknown polymeric N$_2$H phase…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
Fullerene solids doped with alkali metals (A$_3$C$_{60}$, A = K, Rb, Cs) exhibit a superconducting transition temperature ($T_c$) as high as 40 K, and their unconventional superconducting properties have been a subject of debate. With…
Correctness of the model representing the fullerene shell C60 as a conducting sphere has been analyzed. The static and dynamical polarizabilities of the molecule C60 have been calculated on the basis of experimental data on the…
We have investigated the structural, mechanical and electronic properties of D-carbon by ab initio calculations, a new phase of crystalline sp3 carbon (pace group D2h5, Pmma-orthorhombic). Total-energy calculations demonstrate that D-carbon…
We introduce density imbalanced electron-hole bilayers at a commensurate 2 : 1 density ratio as a platform for realizing novel phases involving electrons, excitons and trions. Three length scales are identified which characterize the…
Topological semimetals generally contain heavy elements. Using density-functional theoretic calculations, we predict that three dense lithium polymorphs in the pressure range 200--360 GPa display nontrivial semimetallic electronic…
We present a coarse-grained model for linear polymers with a tunable number of effective atoms (blobs) per chain interacting by intra- and inter-molecular potentials obtained at zero density. We show how this model is able to accurately…
The two-dimensional (2D) semiconductor indium selenide (InSe) has attracted significant interest due its unique electronic band structure, high electron mobility and wide tunability of its band gap energy achieved by varying the layer…
This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C$_{16}$, using Density Functional Theory and machine learning-based molecular dynamics. This nanomaterial is derived from…
A brief overview on high-pressure synthesis of superhard and ultrahard materials is presented in this tutorial paper. Modern high-pressure chemistry represents a vast exciting area of research which can lead to new industrially important…
A Coulomb lattice-gas model with a host lattice screening mechanism is adapted to describe the ordering phenomena in alkali-metal fullerides of body-centered-cubic structure. It is assumed that the electric charge of an alkali ion residing…