TITLE

Shear-induced metallization of triamino-trinitrobenzene crystals

AUTHOR(S)
Manaa, M. Riad
PUB. DATE
August 2003
SOURCE
Applied Physics Letters;8/18/2003, Vol. 83 Issue 7, p1352
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
I report first principle density-functional calculations that demonstrate an insulator-metal transition based on the bending of covalent bonds in 1,3,5-triamino-2,4,6-trinitrobenzene, an organic molecular crystal. The critical shear angle responsible for the vanishing of the energy band gap is achieved at near constant volume via a 55° bending of the nitro group out of the molecular plane, accompanied by 0.1 Å stretch in the N–O bonds. The energy needed for inducing this motion is of the same order of magnitude as the energy band gap. © 2003 American Institute of Physics.
ACCESSION #
10543241

 

Related Articles

  • Density functional study of molecular crystals: Polyethylene and a crystalline analog of.... Montanari, B.; Ballone, P. // Journal of Chemical Physics;4/22/1998, Vol. 108 Issue 16, p6947 

    Performs density functional calculations on two types of molecular crystal. Presentation of the two types of molecular crystals; Significance of crystalline (orthorhombic) polyethylene and analog of bisphenol-A polycarbonate; Approximation of local density for the exchange-correlation energy.

  • Structure and binding in crystals of cagelike molecules: Hexamine and platonic hydrocarbons. Berland, Kristian; Hyldgaard, Per // Journal of Chemical Physics;4/7/2010, Vol. 132 Issue 13, p134705 

    In this paper, we show that first-principle calculations using a van der Waals density functional (vdW-DF) [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)] permit the determination of molecular crystal structure within density...

  • Vibrational mode analysis of isomorphous hydrogen-bonded guanidinium sulfonates with inelastic neutron scattering and density-functional theory. Pivovar, A. M.; Ward, M. D.; Yildirim, T.; Neumann, D. A. // Journal of Chemical Physics;7/22/2001, Vol. 115 Issue 4 

    The inelastic neutron scattering spectra of a set of homologous lamellar molecular crystals containing two-dimensional hydrogen bonded sheets of guanidinium ions and sulfonate moieties of organomonosulfonates have been measured. The spectra were collected in the 35–105 meV range using a...

  • THE USE OF THE GRIMME DFT POTENTIAL FOR DESCRIPTION OF VAN DER WAALS BONDED MOLECULAR CRYSTALS. Perger, Warren F.; Flurchick, K. M. // AIP Conference Proceedings;12/28/2009, Vol. 1195 Issue 1, p549 

    A recent density-functional theory (DFT) potential by Grimme has been proposed for describing long-range dispersion corrections. This potential has been implemented into the CRYSTAL06 program and tested for a variety of molecular crystals including urea and pentaerythritol (PE). Elastic...

  • LDA and GGA calculations of alkali metal adsorption at the (001) surface of MgO. Snyder, James A.; Jaffe, John E.; Gutowski, Maciej; Lin, Zijing; Hess, Anthony C. // Journal of Chemical Physics;2/8/2000, Vol. 112 Issue 6 

    The adsorption geometry, binding energy and electronic structure of alkali metal overlayers on the MgO (001) surface have been studied by means of density functional theory, using Gaussian-type orbitals to expand the wave functions and electronic charge density. A two-dimensionally periodic slab...

  • Density functional study of mononitrosyl of first-row transition-metal atoms. Blanchet, Catherine; Duarte, Helio A.; Salahub, Dennis R. // Journal of Chemical Physics;6/1/1997, Vol. 106 Issue 21, p8778 

    Examines the results of the density functional study of the mononitrosyl of first-row transition-metal atoms. Geometries and frequencies of the complexes in different states; Bent geometry found for the systems with higher multiplicities; Description of binding mechanism described through an...

  • Assertion and validation of the performance of the B3LYP[sup *] functional for the first transition metal row and the G2 test set. Salomon, Oliver; Reiher, Markus; Hess, Bernd Artur // Journal of Chemical Physics;9/8/2002, Vol. 117 Issue 10, p4729 

    The exact exchange part in hybrid density functionals is analyzed with respect to the prediction of ground state multiplicities. It has been found [M. Reiher, O. Salomon, and B. A. Hess, Theor. Chem. Acc. 107, 48 (2001)] that pure and hybrid density functionals yield energy splittings between...

  • Robust half metalicity in Fe[sub x]Co[sub 1-x]S[sub 2]. Mazin, I. I.; Mazin, I.I. // Applied Physics Letters;11/6/2000, Vol. 77 Issue 19 

    The Fe[sub x]Co[sub 1-x]S[sub 2] system is predicted, on the basis of density functional calculations, to be a half metal for a wide concentration range. Unlike most known half metals, the half metalicity in this system is expected to be very stable with respect to crystallographic disorder and...

  • On the accuracy of gradient corrected density functional methods for transition metal complexes. Eriksson, Leif A.; Pettersson, Lars G. M.; Siegbahn, Per E. M.; Wahlgren, Ulf // Journal of Chemical Physics;1/8/1995, Vol. 102 Issue 2, p872 

    Density functional theory with gradient corrections (DFTG) is applied to a series of second-row transition metal compounds. The mean absolute deviations from experiment for the atomic excitation energies and ionization potential are in the range 0.2–0.4 eV. In comparison with accurate...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

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

Try another library?
Sign out of this library

Other Topics