Related papers: C60+C60 molecular bonding revisited and expanded
Cyanation C60 to C60(CN)18 and aziridination from C60 to C60(NH)9 have been studied by unrestricted broken spin symmetry Hartree-Fock approach implemented in semiempirical codes based on AM1 technique. The calculations were focused on…
Organic semiconductor/ferromagnetic bilayer thin films can exhibit novel properties due to the formation of the spinterface at the interface. Buckminsterfullerene (C60) has been shown to exhibit ferromagnetism at the interface when it is…
We developed a novel pathway to highly efficiently synthesize the [60]Fullerene (C$_{60}$)-Cyclodextrin (CD) complex, which is termed as solvent-induced reversible recognition. Three kinds of typical complexes, namely,…
Carbon chemistry has attracted a lot of attention by chemists, physicists and material scientists in the last decades. The recent discovery of graphullerene provides a promising platform for many applications due to its exceptional…
The current paper is aimed at the determination of barriers that govern the covalent coupling between two fullerenes C60 (C60 dimer), C60 and single-walled carbon nanotube ([C60-(4,4)] carbon nanobud), and C60 and graphene ([C60-(5,5)] and…
New type of nonlinear (anharmonic) excitations -- bushes of vibrational modes -- in physical systems with point or space symmetry are discussed. All infrared active and Raman active bushes for C60 fulerene are found by means of special…
The polarization-response spectrum of the fullerene C60 modeled as a homogeneous spherical plasma shell is calculated in the framework of the hydrodynamic approach allowing for the spatial dispersion caused by the Fermi-distributed valence…
Thermoelectric properties of a C60 molecular transistor are studied using Green function formalism in linear response regime. A tight-binding model is used to investigate the effect of the dimerization and coupling geometry on the…
We present a theoretical description of resonant charge transfer in collisions of nano-particles, specifically for $C_{60} + C_{60}^+$ collisions. We predict that transient bonds between colliding fullerenes can significantly extend the…
The electron-phonon and Coulomb interactions inC$_{60}$, and larger fullerene spheres are analyzed. The coupling between electrons and intramolecular vibrations give corrections $\sim 1 - 10$ meV to the electronic energies for C$_{60}$, and…
Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
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…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
We extend the Su-Schrieffer-Heeger model of polyacetylene to C_{60} and C_{70} molecules, and solve numerically. The calculations of the undoped systems agree well with the known results. When the system (C_{60} or C_{70}) is doped with one…
We solve the quantum-mechanical antiferromagnetic Heisenberg model with spins positioned on vertices of the truncated icosahedron using the density-matrix renormalization group (DMRG). This describes magnetic properties of the undoped…
Based on ab initi and density-functional theory calculations, an empirical potential is proposed to model the interaction between a fullerene molecule and many sodium atoms. This model predicts homogeneous coverage of C_60 below 8 Na atoms,…
Theoretical study of mutual orientation of fullerene $C_{60}$ molecule atom spins is presented in this work. Spin-spin interaction was described by Habbard's model. Existence of antiferromagnetic sturcture of spin sub-system in ground state…
C60 fullerides are uniquely flexible molecular materials that exhibit a rich variety of behavior, including superconductivity and magnetism in bulk compounds, novel electronic and orientational phases in thin films, and quantum transport in…
Since fullerene formation occurs under conditions where direct observation of atomic-scale reactions is not possible, modeling is the only way to reveal atomistic mechanisms which can lead to selection of abundant fullerene isomers (like…