Carbynes phonons: A tight binding force field

Milani, Alberto; Tommasini, Matteo; Zerbi, Giuseppe
February 2008
Journal of Chemical Physics;2/14/2008, Vol. 128 Issue 6, p064501
Academic Journal
Modeling the vibrational structure of linear carbon chains has proved to be a difficult task with present first-principles calculations. This limits their applicability for the interpretation of experimental data, such as Raman scattering experiments on linear carbon chains within nanotubes. These limitations can be overcome by means of a simple tight binding scheme for π-electrons. In this work a force field for the calculation of longitudinal phonon dispersion branches is built on the basis of bond-bond polarizabilities and just three parameters. The so obtained phonon dispersion branches are in very good agreement with the experimental data on carbynes in different environments and polyynes of any length. The model is discussed in relation to the importance of long range vibrational interactions in carbynes. The physical phenomena affecting their vibrational properties (i.e., Kohn anomaly, electron-phonon coupling) can be accurately and analytically described by the present approach.


Related Articles

  • Phononic Molecules Studied by Raman Scattering. Lanzillotti-Kimura, N. D.; Fainstein, A.; Jusserand, B.; Lemaître, A. // AIP Conference Proceedings;1/4/2010, Vol. 1199 Issue 1, p223 

    An acoustic nanocavity can confine phonons in such a way that they act like electrons in an atom. By combining two of these phononic-atoms, it is possible to form a phononic “molecule”, with acoustic modes that are similar to the electronic states in a hydrogen molecule. We report...

  • ONE-PHONON-ASSISTED ELECTRON RESONANT RAMAN SCATTERING IN FREE-STANDING QUANTUM WIRES. ZHAO, XIANG-FU; LIU, CUI-HONG // International Journal of Modern Physics B: Condensed Matter Phys;7/10/2007, Vol. 21 Issue 17, p2989 

    The scattering intensity (SI) for an electron resonant Raman scattering (ERRS) process in a free-standing semiconductor quantum wire of cylindrical geometry associated with bulk longitudinal optical (LO) phonon modes or the surface optical (SO) phonon modes is calculated for T=0 K. The...

  • Light propagation in single mode polymer nanotubes integrated on photonic circuits. Huby, Nolwenn; Luc Duvail, Jean; Duval, Daphné; Pluchon, David; Bêche, Bruno // Applied Physics Letters;9/12/2011, Vol. 99 Issue 11, p113302 

    We report the theoretical and experimental study of photonic propagation in organic dielectric nanotubes elaborated by a wetting template method and showing off an aspect ratio as high as 200. Single mode behaviour is theoretically demonstrated without any cut-off conditions. Efficient...

  • Concentration of C60 Molecules in SWCNT. Pfeiffer, R.; Pichler, T.; Holzweber, M.; Plank, W.; Kuzmany, H.; Kataura, H.; Luzzi, D. E. // AIP Conference Proceedings;2002, Vol. 633 Issue 1, p108 

    Recently, it was possible to fill single wall carbon nanotubes with C[SUB60] fullerenes resulting in carbon structures with new and interesting properties (so-called C[SUB60] peapods). All Raman allowed modes of the free C[SUB60] were identified for the encaged C[SUB60]. In this contribution we...

  • Electronic structures of carbyne model compounds. Hino, S.; Okada, Y.; Iwasaki, K.; Kijima, M.; Shirakawa, H. // AIP Conference Proceedings;2001, Vol. 590 Issue 1, p521 

    Photoelectron spectra of compounds having carbyne skeletal structures have been measured. The photoelectron spectra of the compounds having a cumulene type carbon bonds (=C=C=C=C=) reveals that the highest occupied molecular orbital (HOMO) level becomes shallower in accordance with the increase...

  • Electrical generation and absorption of phonons in carbon nanotubes. LeRoy, B. J.; Lemay, S. G.; Kong, J.; Dekker, C. // Nature;11/18/2004, Vol. 432 Issue 7015, p371 

    The interplay between discrete vibrational and electronic degrees of freedom directly influences the chemical and physical properties of molecular systems. This coupling is typically studied through optical methods such as fluorescence, absorption and Raman spectroscopy. Molecular electronic...

  • Probing the structural, crystalline, and electrical properties of carbon nanotubes grown on nickel filled carbon nanofibers. Hongxin Zhang; Feng, Peter X.; Peng Jin; Makarov, Vladimir I.; Fonseca, Luis; Morell, Gerardo; Weiner, Brad R. // Applied Physics Letters;8/10/2009, Vol. 95 Issue 6, p061906 

    Carbon nanotubes (CNTs) were produced on nickel filled carbon nanofiber substrates. The carbon source was provided by irradiation of pyrolytic graphite. The mean outer diameter of the CNTs, which was identified as multiwalled carbon nanotubes, varies in the range of 5–15 nm. The...

  • Screening of electron-electron interaction in semiconductor nanotubes. Vitlina, R. Z.; Magarill, L. I.; Chaplik, A. V. // JETP Letters;Sep2007, Vol. 86 Issue 2, p123 

    Expressions describing the asymptotic behavior of the screened Coulomb interaction between electrons on the surface of an empty cylinder (a nanotube) are derived. It is shown that the axially symmetric part of the potential experiences a logarithmically weak screening, while the higher harmonics...

  • Excitation energy transfer from a fluorophore to single-walled carbon nanotubes. Swathi, R. S.; Sebastian, K. L. // Journal of Chemical Physics;3/14/2010, Vol. 132 Issue 10, p104502 

    We study the process of electronic excitation energy transfer from a fluorophore to the electronic energy levels of a single-walled carbon nanotube. The matrix element for the energy transfer involves the Coulombic interaction between the transition densities on the donor and the acceptor. In...


Read the Article


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

Try another library?
Sign out of this library

Other Topics