Evidence for a solid phase of dodecahedral C 20

Evidence is presented for the formation of a solid phase based on the smallest fullerene, C₂₀, in thin diamond-like carbon films deposited by ultraviolet laser ablation from diamond onto nickel substrates at room temperature in the presence of 10^-4 torr of cyclohexane or benzene. Laser desorption mass spectrometry from the films shows the presence of C₂₀, C₂₁ and C₂₂ species, while micro-Raman spectroscopy and electron diffraction from selected particles together with first principle density-functional calculations, indicate a cubic solid with dodecahedral C₂₀ cages as building blocks. Unlike solid C₆₀ and fully protonated C₂₀, which are bound by van der Waals forces, the proposed structure is stabilized by linking of the C₂₀ dodecahedra with bridging carbon atoms at interstitial tetrahedral sites to form a face-centered-cubic lattice with 22 carbon atoms per unit cell. Received 10 October 2002 / Received in final form 24 December 2002 Published online 6 March 2003 RID="a" ID="a"e-mail: zafar.iqbal@njit.edu     

Vibrational properties of C20-based solids

The European Physical Journal B - The phonon dispersion relations and IR spectrum of a C20-based solid recently identified experimentally [Iqbal et&;nbsp;al. , Eur. Phys. J. B 31, 509 (2003)]...     

Electron-phonon interaction in carbon clathrate hex- $\mathsf{C_{40}}$

We investigate an extended spin ladder with diagonal frustrated exchanges in a wide parameter regime. By representing the model as a sum of semidefinite positive projection operators, we prove that this model has exactly a dimer ground state. Smoothly changing parameters may lead the model cover several exactly known models. Starting from this ladder model, we proposed two two-dimensional net models with exact ground states. The quantum phase transition of the ground state, due to the change of exchange strengths along perpendicular rungs, is also discussed. Received 13 October 2002 Published online 27 January 2003 RID="a" ID="a"e-mail: schen@thphy.uni.duesseldorf.de     

Electron-phonon interaction in carbon schwarzites

The recent synthesis of random schwarzites has stimulated the present ab initio calculation of the electronic structure and electron-phonon interaction in two different periodic D-type schwarzites, fcc-(C₂₈)₂ (made of 24 seven-membered rings per unit cell) and fcc-(C₆₄)₂ (made of 12 eight membered and 48 six-membered rings per unit cell). Like in fullerenes, also in schwarzites the electron-phonon interaction potential is found to increase with the absolute Gauss curvature, though it remains smaller than for doped fullerenes. Received 19 December 2002 Published online 1st April 2003 RID="a" ID="a"e-mail: marco.bernasconi@unimib.it     

Vibrational properties of C<Subscript>20</Subscript>-based solids

The phonon dispersion relations and IR spectrum of a C₂₀-based solid recently identified experimentally [Iqbal et al. , Eur. Phys. J. B 31, 509 (2003)] have been computed by density functional perturbation theory. Other competitive structures made by assembling C₂₀ clusters have been considered as well. In particular, we have computed the structure and the Raman spectra of two-dimensional polymeric phases of hydrogenated C₂₀ clusters which might be formed under different synthesis conditions. Fingerprints of the different phases have been identified in the vibrational spectra which could be used in the experimental search of C₂₀-based solids.Received: 29 September 2003, Published online: 15 March 2004PACS: 61.48. + c Fullerenes and fullerene-related materials - 63.20.-e Phonons in crystal lattices - 78.30.-j Infrared and Raman spectra     

Ab initio phonon dispersion relations of $\mathsf{\alpha}$-Ga

We present the ab initio phonon dispersion relations of -Ga. The calculations are carried out within density functional perturbation theory by using either norm-conserving pseudopotential and 4s and 4p electrons in the valence or ultrasoft pseudopotential and 3d electrons in the valence as well. The inclusion of 3d electrons in the valence turned out to be necessary to better reproduce the experimental frequencies of the stretching modes of the Ga₂ dimers present in the -Ga structure.Received: 29 July 2003, Published online: 19 November 2003PACS: 63.20.Dj Phonon states and bands, normal modes, and phonon dispersion - 71.15.Nc Total energy and cohesive energy calculations - 71.15.Mb Density functional theory, local density approximation, gradient and other corrections