240 research outputs found
Rotational and Vibrational Dynamics of Interstitial Molecular Hydrogen
The calculation of the hindered roton-phonon energy levels of a hydrogen
molecule in a confining potential with different symmetries is systematized for
the case when the rotational angular momentum is a good quantum number. One
goal of this program is to interpret the energy-resolved neutron time of flight
spectrum previously obtained for HC. This spectrum gives direct
information on the energy level spectrum of H molecules confined to the
octahedral interstitial sites of solid C. We treat this problem of
coupled translational and orientational degrees of freedom a) by construction
of an effective Hamiltonian to describe the splitting of the manifold of states
characterized by a given value of and having a fixed total number of phonon
excitations, b) by numerical solutions of the coupled translation-rotation
problem on a discrete mesh of points in position space, and c) by a group
theoretical symmetry analysis. Results obtained from these three different
approaches are mutually consistent. The results of our calculations explain
several hitherto uninterpreted aspects of the experimental observations, but
show that a truly satisfactory orientational potential for the interaction of
an H molecule with a surrounding array of C atoms has not yet been
developed.Comment: 53 pages, 9 figures, to appear in Phys. Rev B (in press). Phys. Rev.
B (in press
ROTATIONAL-DYNAMICS OF SOLID C-70 - A NEUTRON-SCATTERING STUDY
PMID: 10011126PMID: 10011126 This work at the University of Sussex at supported by the Science and Engineering Research Council, U.K.PMID: 10011126 This work at the University of Sussex at supported by the Science and Engineering Research Council, U.K.PMID: 10011126 This work at the University of Sussex at supported by the Science and Engineering Research Council, U.K.We report the results of neutron-diffraction and low-energy neutron-inelastic-scattering experiments on high-purity solid C-70 between 10 and 640 K. Thermal hysteresis effects are found to accompany structural changes both on cooling and on heating. The observed diffuse scattering intensity does not change with temperature. At 10 K broad librational peaks are observed at 1.82(16) meV [full width at half maximum=1.8(5) meV]. The peaks soften and broaden further with increasing temperature. At and above room temperature, they collapse into a single quasielastic line. At 300 K, the diffusive reorientational motion appears to be somewhat anisotropic, becoming less so with increasing temperature. An isotropic rotational diffusion model, in which the motions of adjacent molecules are uncorrelated, describes well the results at 525 K. The temperature dependence of the rotational diffusion constants is consistent with a thermally activated process having an activation energy of 32(7) meV.This work at the University of Sussex at supported by the Science and Engineering Research Council, U.K
Low-temperature structural model of hcp solid C
We report intermolecular potential-energy calculations for solid C_ and
determine the optimum static orientations of the molecules at low temperature;
we find them to be consistent with the monoclinic structural model proposed by
us in an earlier report [Solid State Commun. {\bf 105), 247 (1998)]. This model
indicates that the C_5 axis of the molecule is tilted by an angle 18^o
from the monoclinic b axis in contrast with the molecular orientation proposed
by Verheijen {\it et al.} [J. Chem. Phys. {\bf 166}, 287 (1992)] where the C_5
axis is parallel to the monoclinic b axis. In this calculation we have
incorporated the effective bond charge Coulomb potential together with the
Lennard-Jones potential between the molecule at the origin of the monoclinic
unit cell and its six nearest neighbours, three above and three below. The
minimum energy configuration for the molecular orientations turns out to be at
=18^o, =8^o, and =5^o, where , , and
define the molecular orientations.Comment: ReVTeX (4 pages) + 2 PostScript figure
Orientational Melting in Carbon Nanotube Ropes
Using Monte Carlo simulations, we investigate the possibility of an
orientational melting transition within a "rope" of (10,10) carbon nanotubes.
When twisting nanotubes bundle up during the synthesis, orientational
dislocations or twistons arise from the competition between the anisotropic
inter-tube interactions, which tend to align neighboring tubes, and the torsion
rigidity that tends to keep individual tubes straight. We map the energetics of
a rope containing twistons onto a lattice gas model and find that the onset of
a free "diffusion" of twistons, corresponding to orientational melting, occurs
at T_OM > 160 K.Comment: 4 page LaTeX file with 3 figures (10 PostScript files
Phase behavior and material properties of hollow nanoparticles
Effective pair potentials for hollow nanoparticles like the ones made from
carbon (fullerenes) or metal dichalcogenides (inorganic fullerenes) consist of
a hard core repulsion and a deep, but short-ranged, van der Waals attraction.
We investigate them for single- and multi-walled nanoparticles and show that in
both cases, in the limit of large radii the interaction range scales inversely
with the radius, , while the well depth scales linearly with . We predict
the values of the radius and the wall thickness at which the gas-liquid
coexistence disappears from the phase diagram. We also discuss unusual material
properties of the solid, which include a large heat of sublimation and a small
surface energy.Comment: Revtex, 13 pages with 8 Postscript files included, submitted to Phys.
Rev.
Vibrational Study of 13C-enriched C60 Crystals
The infrared (IR) spectrum of solid C60 exhibits many weak vibrational modes.
Symmetry breaking due to 13C isotopes provides a possible route for optically
activating IR-silent vibrational modes. Experimental spectra and a
semi-empirical theory on natural abundance and 13C-enriched single crystals of
C60 are presented. By comparing the experimental results with the theoretical
results, we exclude this isotopic activation mechanism from the explanation for
weakly active fundamentals in the spectra.Comment: Accepted for Phys. Rev. B, typeset in REVTEX v3.0 in LaTeX.
Postscript file including figures is available at
http://insti.physics.sunysb.edu/~mmartin/papers/c13twocol2.ps File with
figures will be e-mailed by reques
Multilayer formation in an azacrown [18]N6 Langmuir film
A neutron reflectivity study of a deuterated azacrown [18]N6 at the air-water interface shows that it forms multilayers upon compression, with monolayers and trilayers being more stable than bilayers.Peer reviewedChemistr
Reversible Pressure-Induced Amorphization in Solid C70 : Raman and Photoluminescence Study
We have studied single crystals of by Raman scattering and
photoluminescence in the pressure range from 0 to 31.1 GPa. The Raman spectrum
at 31.1 GPa shows only a broad band similar to that of the amorphous carbon
without any trace of the Raman lines of . After releasing the pressure
from 31.1 GPa, the Raman and the photoluminescence spectra of the recovered
sample are that of the starting crystal. These results indicate that
the molecules are stable upto 31.1 GPa and the amorphous carbon high
pressure phase is reversible, in sharp contrast to the results on solid
. A qualitative explaination is suggested in terms of inter- versus
intra-molecular interactions.Comment: To appear in Phys. Rev. Lett., 12 pages, RevTeX (preprint format), 3
figures available upon reques
Observation and Assignment of Silent and Higher Order Vibrations in the Infrared Transmission of C60 Crystals
We report the measurement of infrared transmission of large C60 single
crystals. The spectra exhibit a very rich structure with over 180 vibrational
absorptions visible in the 100 - 4000 cm-1 range. Many silent modes are
observed to have become weakly IR-active. We also observe a large number of
higher order combination modes. The temperature (77K - 300K) and pressure (0 -
25KBar) dependencies of these modes were measured and are presented. Careful
analysis of the IR spectra in conjunction with Raman scattering data showing
second order modes and neutron scattering data, allow the selection of the 46
vibrational modes C60. We are able to fit *all* of the first and second order
data seen in the present IR spectra and the previously published Raman data
(~300 lines total), using these 46 modes and their group theory allowed second
order combinations.Comment: REVTEX v3.0 in LaTeX. 12 pages. 8 Figures by request. c60lon
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