Ab initio computation of the mean inner Coulomb potential of amorphous carbon structures

Schowalter, M.; Titantah, J. T.; Lamoen, D.; Kruse, P.
March 2005
Applied Physics Letters;3/14/2005, Vol. 86 Issue 11, p112102
Academic Journal
The mean inner Coulomb potential (MIP) of amorphous carbon structures was computed for slabs with mass densities between ρ=2.0 g/cm3 and ρ=3.5 g/cm3 by the full potential linearized augmented plane-wave (FLAPW) method. The amorphous carbon structures consisting of 64 carbon atoms were generated by a classical metropolis Monte Carlo procedure using the Tersoff potential for carbon. The MIP shows a linear dependence on the mass density. Values of the MIP of the amorphous carbon structures are compared with experimental values and with computed values for the MIP of graphite and diamond.


Related Articles

  • Theoretically Predicted Relative Wear Resistance in Oxide-Carbon Refractories. Perepelitsyn, V. A.; Sivash, V. G. // Refractories & Industrial Ceramics;May/Jun2003, Vol. 44 Issue 3, p165 

    Relative wear resistance is calculated theoretically for 50 inorganic oxides, silicates, and graphite. In terms of the energy density and energy strength for a unit macrovolume of material, relative fracture energies are predicted for high-melting simple and complex oxides, ortho- and...

  • COPYCAT PAGE: A HEATED CONTROVERSY/1.  // Pollution: Problems & Solutions;2005, p54 

    This article reports that it's time to face the facts — the increasing amounts of carbon dioxide and CFCs in the atmosphere are making our planet's climate warm up. The 1980s were the hottest decade in recorded history — six of the warmest years ever recorded were 1981, 1983, 1986,...

  • Structure of “Cubic Graphite”: Simple Cubic Fullerite C[sub 24]. Pokropivny, V. V.; Pokropivny, A. V.; Moskalev, O. // Physics of the Solid State;Feb2004, Vol. 46 Issue 2, p392 

    The structure of an intermediate carbon phase, the so-called “cubic graphite,” is determined. Close agreement between the calculated and experimental lattice constants (A = 0.5545 nm), densities (ρ = 2.80g/cm[sup 3]), and all lines of the Debye powder pattern indicates that cubic...

  • Application of new dual-purpose graphite. Nonishneva, N.; Bukharova, A.; Zheleznyak, A.; Podkopaev, S.; Sviridov, A.; Seleznev, A.; Gnedin, Yu. // Refractories & Industrial Ceramics;Nov2006, Vol. 47 Issue 6, p348 

    The technology of producing structural graphites and the product ranges of carbon products produced at the Chelyabinsk Electrode Works are described.

  • Mechanochemical activation of aluminum: 1. joint grinding of aluminum and graphite. Streletskii, A. N.; Kolbanev, I. V.; Borunova, A. B.; Leonov, A. V.; Butyagin, P. Yu. // Colloid Journal;Nov2004, Vol. 66 Issue 6, p729 

    Changes in the crystal structure and composition of aluminum and graphite powder mixtures in the course of their joint mechanical treatment in a vibration mill were monitored by the adsorption and X-ray diffraction techniques. It was shown that, at absorbed energy doses of 8-10 kJ/g, the...

  • Comparative studies of temperature dependence of G-band peak in single walled carbon nanotube and highly oriented pyrolytic graphite. Atashbar, Massood Z.; Singamaneni, Srikanth // Applied Physics Letters;3/21/2005, Vol. 86 Issue 12, p123112 

    Thermal stability and temperature-dependent properties of carbon nanotubes are very important for the fabrication of carbon nanotube-based devices. High purity of carbon nanotube matrix was achieved by sieving through Anatop filters. The temperature dependence of G-band in...

  • Carbon nanofibers grown over graphite supported Ni catalyst: relationship between octopus-like growth mechanism and macro-shaping. Louis, B.; Vieira, R.; Carvalho, A.; Amadou, J.; Ledoux, M. J.; Pham-Huu, C. // Topics in Catalysis;Nov2007, Vol. 45 Issue 1-4, p75 

    Carbon nanofibers (CNFs) with a uniform diameter of ca. 30 nm have been grown via catalytic decomposition of C2H6/H2 mixture over a nickel (1 wt.%) catalyst supported on graphite microfibers which constitutes the macroscopic shape of the final C/C composite. The productivity reached 50 g of CNFs...

  • Influence of pencil lead hardness on voltammetric response of graphite reinforcement carbon electrodes. Tavares, Paulo Henrique Campos Prado; Barbeira, Paulo Jorge Sanches // Journal of Applied Electrochemistry;Jun2008, Vol. 38 Issue 6, p827 

    This work studied the voltammetric response of graphite reinforcement electrodes made of different pencil lead hardness. The studies showed that harder graphite leads, regardless of their manufacturer, are more appropriate as electrode material for voltammetric purposes due to their higher peak...

  • Properties of epoxy nanocomposites filled with carbon nanomaterials. Seok Song, Young; Youn, Jae Ryoun // e-Polymers;Dec2004, p1 

    Rheological, mechanical, electrical, and thermal properties of epoxy nanocomposites containing carbon nanomaterials (CNMs) were investigated with different loading. Two kinds of CNMs-multiwalled carbon nanotubes (MWNT5) and carbon blacks (CBs) - were selected to examine the effect of their...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics