Electronic structure of C60 fullerite

The complete systems of fundamental optical functions of single crystals and polycrystalline films of fullerite (C₆₀) are calculated on the basis of known reflection spectra and the imaginary and real parts of the permittivity. The integrated permittivity spectra are decomposed into elementary components. The three basic parameters of each component (the energy of the maximum, the half-width, and the oscillator strength) are determined. The nature of these components of the permittivity is discussed on the basis of existing theoretical calculations of fullerite bands. Fiz. Tverd. Tela (St. Petersburg) 41, 1124–1125 (June 1999)     

Relaxation model of the orientational phase transition in fullerite C60

The model of thermal behavior of a thermoelastic medium is developed in the context of the Landau theory of phase transitions. In the framework of this model, two different problems are considered with allowance for order parameter relaxation: the problem of relatively slow uniform heating (cooling) of the medium under external hydrostatic pressure and the problem of order parameter relaxation at thermal isolation. A finite value of the relaxation constant τ of the order parameter is demonstrated to bring about the heating (cooling) rate dependence of the physical quantities, such as specific heat. The relaxation time of the order parameter is shown to be twice larger than the temperature relaxation time, as a consequence of the Landau expansion of the free energy.     

Equation of state for fullerite C60

A new equation of state for fullerite C₆₀ is derived in the framework of the quantum-statistical method. This equation includes two Grüneisen parameters responsible for vibration–rotational and intramolecular contributions of fullerene molecules, which are represented in the form of isotropic quantum oscillators. The intramolecular vibrations of carbon atoms are described by the Debye heat capacity theory, and the cold contribution to the free energy is calculated using the Lennard–Jones pair potential for fullerene molecules. The theory is in a very good agreement with the experiment.

     

C60 fullerite with a “stretched” fcc lattice

It is shown that deuteration of C₆₀ fullerite followed by thermal decomposition of the resulting deuteride C₆₀D₂₄ leads to the formation of an fcc lattice with a ₀=14.52 Å in the final product, which according to the IR spectra consists mainly of C₆₀ fullerene molecules. Pis’ma Zh. éksp. Teor. Fiz. 68, No. 3, 239–242 (10 August 1998)     

Electron energy-loss spectroscopy studies on C60 and C70 fullerite

The electronic structure of the crystalline fullerites C₆₀ and C₇₀ has been investigated by high-energy electron energy-loss spectroscopy in transmission. From valence band excitations and from core-level excitations of the C 1s level information on occupied and unoccupied and bands has been obtained.     

On the mechanical properties of C60 fullerite crystals

First experimental data on the plasticity, strength and microhardness of C₆₀ fullerite crystals are reported. It is concluded that the mechanical properties of the crystals studied are isotropic, and the values of their breaking point are low. The obtained results are compared with those for other materials (graphite, indium etc.).     

On the effective Debye temperatures of the C60 fullerite

The effective Debye temperatures Θ_eff determined for solids by different physical methods have been analyzed and compared. Attention has been focused on the original parameter of the Debye theory of heat capacity, i.e., the translational calorimetric Debye temperature Θ _c ^t (0), and the X-ray Debye temperature Θ _x in the framework of the Debye-Waller theory for the C₆₀ fullerite. It has been established that the true Debye law T ³ is satisfied for the C₆₀ fullerite over a very narrow range of temperatures: 0.4 K ≤ T ≤ 1.8 K. For this reason, the experimental Debye temperatures Θ _c ^t (0) obtained for the C₆₀ fullerite by different authors in the range T > 4.2 K are characterized by a large scatter (by a factor of ∼5). It has been revealed that the value Θ _c ^t (0) = 77.12 K calculated in this paper with the use of the six-term Betts formula from the harmonic elastic constants $ \tilde C_{ijkl} $ \tilde C_{ijkl} of the C₆₀ single crystal in the limit T = 0 K is closest to the true Debye temperature. It has been demonstrated using the method of equivalent moments that the real spectral frequency distribution of translational lattice vibrations g(ω) for the C₆₀ fullerite deviates from a parabolic distribution. The effective Debye temperatures Θ_eff involved in applied problems of thermodynamics of crystals and elastic scattering of different radiations from lattice vibrations have been determined. The quantitative measure of anharmonicity of translational and librational lattice vibrations of the C₆₀ fullerite has been determined. This has made it possible to empirically evaluate the lattice thermal conductivity κ of the C₆₀ fullerite at T ≈ 300 K: κ(300) = 0.80 W (m/K), which is in good agreement with the experimental thermal conductivity κ_exp = 0.78 W (m/K) at T ≈ 250 K.     

Properties of the microhardness of single-crystal C60 fullerite in sclerometric tests

The mechanical properties of single-crystal fcc C₆₀ fullerite are investigated by sclerometry and precision contact profilometry. Quantitative estimates are obtained for the microhardness anisotropy on the (100) and (111) planes. Polarity of the mechanical properties is observed in the (111) plane. The mechanisms considered for the orientational deformation of C₆₀ single crystals by a moving indentor confirm existing data showing that plastic deformation in solid C₆₀ occurs along the [011] (111) systems. Fiz. Tverd. Tela (St. Petersburg) 41, 1119–1123 (June 1999)     

Imaging C60 fullerite at 4.5 K by scanning tunneling microscopy

Intramolecular contrast of C₆₀ molecules has been observed by scanning tunneling microscopy at 4.5 K on a C₆₀ fullerite thin film sample. This result provides strong evidence for the freezing of the rotational motion of C₆₀ molecules at low temperature as recently proposed by refinement analysis of neutron diffraction data. Different intramolecular patterns are observed. Interpretation of these patterns is suggested by assigning them to carbon ring structures of the C₆₀ molecules in various orientations.     

Free energy and orientational phase transition in solid C60

On the basis of a microscopic model, the free energy of the orientationally disordered fcc crystalline phase of C₆₀-fullerite is derived up to fourth order in the rotational density fluctuations. The order parameter variables are symmetry adapted rotator functions which belong to thel=6 andl=10 manifolds. They are basis functions ofT _2g representations of the cubic group. The phase transition to thePa3 structure is discussed, and is found to be of first order. The orientationally ordered phase is described in terms of condensed rotator functions.