Related papers: Structural Stability of Vacancy-ordered Yb2.75C60
The stability of Ne@C$_{60}$ and He@C$_{60}$ is discussed in the context of a spherical model where the carbon atoms are smeared out into a uniform shell. The electronic properties of the sixty $\pi$ electrons together with those of the…
Endohedral metallofullerenes have been extensively studied, since the first experimental observation of La@C60 in a laser-vaporized supersonic beam in 1985. However, all of these studies have been carried out on metallofullerenes larger…
Based on the ab initio electronic structure calculations the picture of ferromagnetism in polimerized C60 is proposed which seems to explain the whole set of controversial experimental data. We have demonstrated that, in contrast with cubic…
Using density functional methods we calculated structural and electronic properties of bulk chloroform and bromoform intercalated C60, C60 2CHX3 (X=Cl,Br). Both compounds are narrow band insulator materials with a gap between valence and…
The low-temperature structure of A1C60 (A=K, Rb) is an ordered array of polymerized C60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of this phase using first-principles…
The low-temperature structure of A1C60 (A=K, Rb) is an ordered array of polymerized C60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of this phase using first-principles…
An effective-medium theory for studying the electronic structure of the orientationally disordered A3C60 fullerides is developed and applied to study various normal-state properties. The theory is based on a cluster-Bethe-lattice method in…
The stability of metallic clusters of sodium (Na) in the octahedral cages of Na-doped fullerites Na6C60 and Na11C60 is discussed within a Thomas-Fermi model. It is shown that the tetrahedral Na4-cluster in Na6C60 has an electric charge of…
Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…
There has been considerable interest in chalcogenide alloys with high concentrations of native vacancies that lead to properties desirable for thermoelectric and phase-change materials. Recently, vacancy ordering has been identified as the…
We show that Rb_4C_60 transforms from its ambient pressure orientationally disordered tetragonal structure to an ordered orthorhombic structure (isostructural to Cs_4C_60) at or above 0.4 GPa. This opens the possibility of studying the…
The fullerene (C60) nanowires, which possess a highly unusual morphology featured by a prism-like central core and three nanobelt-like wings joined along the growth direction to give an overall Y-shaped cross section, have been studied. The…
Infrared transmission, electron spin resonance, and X-ray diffraction measurements show unambiguously that RbC$_{60}$ and KC$_{60}$ are stable in air, in contrast to Rb$_{6}$C$_{60}$ which decomposes rapidly upon exposure. The specimens…
Band theory predicts both K3C60 and K4C60 to be metals; various experimental probes show that while K3C60 is indeed metallic, K4C60 appears to be insulating. The standard view of this apparent failure of the single-particle picture is that…
The C_{60} molecule exhibits a remarkable stability and inertness that leads to its survival in ancient carbonaceous rocks initially subject to the high temperatures requisite for its formation. Elementary particles having very high…
An x-ray diffraction study reveals the charge ordering structure in an intermediate valence magnet YbPd with a CsCl-structure. The valence of the Yb ions forms an incommensurate structure, characterized by the wavevector (+-0.07 +-0.07 1/2)…
Bulk metallic glass forms when liquid metal alloys solidify without crystalization. In the search for Iron-based bulk glass-forming alloys of the metal-metalloid type (Fe-B- and Fe-C-based), crystals based on the structural prototype C6Cr23…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
Using an ab initio approach, we explore the stability of small vacancy and vacancy-chromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations described in C.D. Hardie et al., J. Nucl. Mater. 439, 33…
A description of neutral and multiply charged fullerenes is proposed based on a stabilized jellium (structureless pseudopotential) approximation for the ionic background and the local density approximation for the sigma and pi valence…