32 research outputs found
Crystal Structures of Polymerized Fullerides AC60, A=K, Rb, Cs and Alkali-mediated Interactions
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 interactions and electric quadrupole interactions between C60
monomers on different chains as well as ii) interactions of the monomers with
the surrounding alkali atoms. The direct interactions i) always lead to an
antiferrorotational structure Pmnn with alternate orientation of the C60 chains
in planes (001). The interactions ii) with the alkalis consist of two parts:
translation-rotation (TR) coupling where the orientations of the chains
interact with displacements of the alkalis, and quadrupolar electronic
polarizability (ep) coupling, where the electric quadrupoles on the C60
monomers interact with induced quadrupoles due to excited electronic d states
of the alkalis. Both interactions ii) lead to an effective
orientation-orientation interaction between the C60 chains and always favor the
ferrorotational structure I2/m where C60 chains have a same orientation. The
structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a
competition between the direct interaction i) and the alkali-mediated
interactions ii). In Rb- and CsC60 the latter are found to be dominant, the
preponderant role being played by the quadrupolar electronic polarizability of
the alkali ions.Comment: J.Chem.Phys., in press, 14 pages, 3 figures, 8 table
Theory of rigid-plane phonon modes in layered crystals
The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene
multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML)
layered crystals is investigated. The frequencies of shearing and compression
(stretching) modes depend on the layer number {\EuScript N} and are presented
in the form of fan diagrams. The results for GML and BNML are very similar. In
both cases only the interactions (van der Waals and Coulomb) between
nearest-neighbor planes are effective, while the interactions between more
distant planes are screened. A comparison with recent Raman scattering results
on low-frequency shear modes in GML [Tan {\it et al.}, arXiv:1106.1146v1
(2011)] is made. Relations with the low-lying rigid-plane phonon dispersions in
the bulk materials are established. Master curves which connect the fan diagram
frequencies for any given {\EuScript N} are derived. Static and dynamic
thermal correlation functions for rigid-layer shear and compression modes are
calculated. The results might be of use for the interpretation of friction
force experiments on multilayer crystals
Nanotube field of C60 molecules in carbon nanotubes: atomistic versus continuous tube approach
We calculate the van der Waals energy of a C60 molecule when it is
encapsulated in a single-walled carbon nanotube with discrete atomistic
structure. orientational degrees of freedom and longitudinal displacements of
the molecule are taken into account, and several achiral and chiral carbon
nanotubes are considered. A comparison with earlier work where the tube was
approximated by a continuous cylindrical distribution of carbon atoms is made.
We find that such an approximation is valid for high and intermediate tube
radii; for low tube radii, minor chirality effects come into play. Three
molecular orientational regimes are found when varying the nanotube radius.Comment: 14 pages, 9 figures, accepted for publication in Phys. Rev.
Strain-induced Evolution of Electronic Band Structures in a Twisted Graphene Bilayer
Here we study the evolution of local electronic properties of a twisted
graphene bilayer induced by a strain and a high curvature. The strain and
curvature strongly affect the local band structures of the twisted graphene
bilayer; the energy difference of the two low-energy van Hove singularities
decreases with increasing the lattice deformations and the states condensed
into well-defined pseudo-Landau levels, which mimic the quantization of massive
Dirac fermions in a magnetic field of about 100 T, along a graphene wrinkle.
The joint effect of strain and out-of-plane distortion in the graphene wrinkle
also results in a valley polarization with a significant gap, i.e., the
eight-fold degenerate Landau level at the charge neutrality point is splitted
into two four-fold degenerate quartets polarized on each layer. These results
suggest that strained graphene bilayer could be an ideal platform to realize
the high-temperature zero-field quantum valley Hall effect.Comment: 4 figure
Orientational ordering in solid C60 fullerene-cubane
We study the structure and phase behavior of fullerene-cubane C(60) x C(8)H(8) by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C(60) molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C(60) molecules in solid C(60). Our configuration of orientations supports a doubled periodicity along one of the crystal axes