Related papers: Polymer Chain Orientations in KC60 and RbC60 : Str…
The KC60 and RbC60 polymer phases exhibit contrasting electronic properties while powder diffraction studies have revealed no definite structural difference. We have performed single crystal X-ray diffraction and diffuse scattering studies…
The polymer phases of AC60 form distinct crystal structures characterized by the mutual orientations of the (C60-)n chains. We show that the direct electric quadrupole interaction between chains always favors the orthorhombic structure Pmnn…
We report the results of a high-resolution synchrotron X-ray powder diffraction study of polymerised CsC$_{60}$ in the temperature range 4 to 40 K. Its crystal structure is monoclinic (space group I2/m), isostructural with RbC$_{60}$. Below…
Starting from a model of rigid interacting C60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account i) van der Waals…
The liquid, plastic crystalline and ordered crystalline phases of CBr$_4$ were studied using neutron powder diffraction. The measured total scattering differential cross-sections were modelled by Reverse Monte Carlo simulation techniques…
The infrared- and Raman-active vibrational modes of C60 were measured in the various structural states of Rb1C60. According to earlier studies, Rb1C60 has an $fcc$ structure at temperatures above ~100C, a linear chain polymer orthorhombic…
The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the metal-insulator transition. Here we show that the (a+c,b,a-c) superstructure results from…
Two novel (and proprietary) strategies for the structural identification of a nanocrystal from either a single high-resolution (HR) transmission electron microscopy (TEM) image or a single precession electron diffraction pattern are…
We present detailed calculations of the diffraction pattern of a powder of bundles of C$_{60}$ peapods. The influence of all pertinent structural parameters of the bundles on the diffraction diagram is discussed, which should lead to a…
The diffraction technique is widely used in the determination of crystal structures and is one of the bases for the modern science and technology. All related structure determination methods are based on the assumption that perfect single…
A theoretical study proposes the atomic configuration of electron-beam irradiated C$_{60}$ thin films. We examined the electronic structure and electron-transport properties of the C$_{60}$ clusters using density-functional calculations and…
We report a comparative neutron single crystal diffraction study of the structural and magnetic properties of layered halides CrCl$_3$ and $\alpha$-RuCl$_3$, which host a honeycomb arrangement of transition metal ions with distinct…
The charge flow from a single C60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While…
Optical measurements were performed on thin films of Rb$_{x}$C$_{60}$, identified by X-ray diffraction as mostly $x=1$ material. The samples were subjected to various heat treatments, including quenching and slow cooling from 400K. The…
Optical measurements on doped C$_{60}$ films provide evidence for a transition from a high temperature conducting phase to a low temperature insulating phase in quenched Rb$_1$C$_{60}$ and K$_1$C$_{60}$ compounds, while Cs$_1$C$_{60}$ did…
We report the results of first-principles electronic-structure calculations for superconducting Ba6C60. Unlike the A3C60 superconductors, this new compound shows strong Ba-C hybridization in the valence and conduction regions, mixed…
The crystal structure of Pb$_{10}$(PO$_4$)$_6$O, the proposed matrix for the potential room-temperature superconductor LK-99, Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O ($x = 0.9-1.0$), has been reinvestigated by single-crystal X-ray diffraction using…
Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its…
In this paper we report an extensive neutron diffraction investigation at high temperature on the BaCe0.80Y0.20O2.9 proton conducting material. Our results precisely define the structural evolution of the compound as a function of…
Molecular and polymeric crystals show a wide range of functional properties that arise from the interplay between the atomic-scale structure of their constituent molecules and the organization of these molecules within the crystal lattice…