Related papers: Crystal Structures of Polymerized Fullerides AC60,…
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…
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…
Variations in the band structures of C60-polymers are studied, when conjugation conditions and the electron number are changed. We use a semiempirical model with the Su-Schrieffer-Heeger type electron-phonon interactions. In the neutral…
We show that C$_{60}$ fullerene molecules can serve as promising building blocks in the construction of versatile crystal structures with unique symmetries using first-principles calculations. These phases include quasi-2D layered…
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 theoretically study the polarizability and the interactions of neutral complexes consisting of a semi-flexible polyelectrolyte adsorbed onto an oppositely charged spherical colloid. In the systems we studied, the bending energy of the…
The current paper opens a series of papers that are aimed at the determination of barriers that govern the covalent coupling between partners of C60-based composites consisting of two or more fullerenes C60 (C60 dimer and oligomers) (Part…
First single crystal X-ray diffraction studies of polymerized KC60 and RbC60 are presented. While powder diffraction studies showed no definite structural differences, the single crystal diffraction data analysis reveals different relative…
We present first-principles band calculations as well as structural optimization of the orthorhombic K$_1$C$_{60}$ polymerized phase. We found three-dimensional inter-fullerene bonding/anti-bonding characters consisting of $t_{1u}$…
We observe, with angle-resolved photoemission, a dramatic change in the electronic structure of two C60 monolayers, deposited respectively on Ag (111) and (100) substrates, and similarly doped with potassium to half-filling of the C60…
We study the electronic structure and magnetic interactions in methylamine-intercalated orthorhombic alkali-doped fullerene (CH3NH2)K3C60 within the density functional theory. As in the simpler ammonia intercalated compound (NH3)K3C60, the…
A lattice-gas model is suggested for describing the ordering phenomena in alkali-metal fullerides of face-centered-cubic structure assuming the electric charge of alkali ions residing in either octahedral or tetrahedral interstitial sites…
Applying a first-principles computational approach, we have systematically analyzed the effects of [2+2] cycloaddition oligomerization of fullerene C60 chains on their junction electronic and charge transport properties. For hypothetical…
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…
Li4C60, one of the best representatives of lithium intercalated fullerides, features a novel type of 2D polymerization. Extensive investigations, including laboratory x-ray and synchrotron radiation diffraction, 13C NMR, MAS and Raman…
We study the attractive interactions between rod-like charged polymers in solution that appear in the presence of multi-valence counterions. The counterions condensed to the rods exhibit both a strong transversal polarization and a…
Carbon-based molecular semiconductors are explored for application in spintronics because their small spin-orbit coupling promises long spin life times. We calculate the electronic transport from first principles through spin valves…
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…
We present results for the electronic and magnetic structure of Mn and Fe clusters on Nb(110) surface, focusing on building blocks of atomic chains as possible realizations of topological superconductivity. The magnetic ground states of the…
We analyze van der Waals interactions between two rigid polymers with sequence-specific, anisotropic polarizabilities along the polymer backbones, so that the dipole moments fluctuate parallel to the polymer backbones. Assuming that each…