TITLE

Finding stable α-quartz (0001) surface structures via simulations

AUTHOR(S)
Chen, Yun-Wen; Cao, Chao; Cheng, Hai-Ping
PUB. DATE
November 2008
SOURCE
Applied Physics Letters;11/3/2008, Vol. 93 Issue 18, p181911
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Reconstruction of α-quartz (0001) surfaces is studied using combined classical molecular dynamics and density functional theory. Five reconstruction patterns are identified, including three (2×1) patterns and two (1×1) patterns. The energetically most stable surface structure is found to be a (2×1) reconstruction pattern, and several patterns can coexist in a large-scale surface. A combination of structures can explain the experimentally observed (2×2) diffraction pattern.
ACCESSION #
35279143

 

Related Articles

  • Structure of liquid nitromethane: Comparison of simulation and diffraction studies. Megyes, Tünde; Bálint, Szabolcs; Grósz, Tamás; Radnai, Tamás; Bakó, Imre; Almásy, László // Journal of Chemical Physics;4/28/2007, Vol. 126 Issue 16, p164507 

    Simulation (molecular dynamics and Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]) and diffraction (x-ray and neutron) studies on nitromethane are compared aiming at the determination of the liquid structure. Beyond that, the capabilities of the methods to describe liquid structure are...

  • Structures of C[sub 60] superhard phases as a mirror of 3D polymerization. Serebryanaya, Nadezhda R.; Chernozatonskii, Leonid A.; Mavrin, Boris N. // AIP Conference Proceedings;2000, Vol. 544 Issue 1, p85 

    The crystal structures of superhard C[sub 60] phases, earlier obtained after high-pressure and high-temperature treatment, were determined by molecular mechanics methods and refined by the profile analysis of X-ray powder diffraction patterns. Three steps of the three-dimensional polymerization...

  • Complex surface reconstructions solved by ab initio molecular dynamics. Kresse, G.; Bergermayer, W.; Podloucky, R.; Lundgren, E.; Koller, R.; Schmid, M.; Varga, P. // Applied Physics A: Materials Science & Processing;2003, Vol. 76 Issue 5, p701 

    Complex surface reconstructions and surface oxides, in particular, often exhibit complicated atomic arrangements, which are difficult to resolve with traditional experimental methods, such as low energy electron diffraction (LEED), surface X-ray diffraction (SXRD) or scanning tunnelling...

  • Charged rodlike colloidal suspensions: An ab initio approach. Löwen, Hartmut // Journal of Chemical Physics;5/1/1994, Vol. 100 Issue 9, p6738 

    The interactions and orientational correlations of charged rodlike colloidal particles in a salt-free suspension are calculated using an ‘‘ab initio’’ approach which combines molecular dynamics for the rods and classical density functional theory for the counterions....

  • Density functional studies of UO[sub 2][sup 2+] and AnF[sub 6] (An=U, Np, and Pu) using scalar-relativistic effective core potentials. Han, Young-Kyu; Jespersen, S.; Hirao, Kimihiko; Sokolov, I.M.; Blumen, A. // Journal of Chemical Physics;11/1/2000, Vol. 113 Issue 17 

    We have performed one-component relativistic calculations to determine the bond lengths and harmonic vibrational frequencies of UO[sub 2][sup 2+] and AnF[sub 6] (An=U, Np, and Pu) using various density functional calculations with relativistic effective core potentials (RECPs) and extended basis...

  • Molecular dynamics simulations of Ca[sup 2+] in water: Comparison of a classical simulation including three-body corrections and Born–Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations. Schwenk, Christian F.; Loeffler, Hannes H.; Rode, Bernd M. // Journal of Chemical Physics;12/15/2001, Vol. 115 Issue 23, p10808 

    A classical molecular dynamics simulation including three-body corrections was compared with combined ab initio quantum mechanics/molecular mechanics molecular dynamics simulations (QM/MM–MD), which were carried out at Hartree–Fock (HF) and density functional theory (DFT) level for...

  • Modeling self-assembly in molecular fluids. Aranovich, G. L.; Donohue, M. D. // Journal of Chemical Physics;4/22/2002, Vol. 116 Issue 16, p7255 

    Equilibrium self-assembly in fluids is studied in the framework of the lattice density-functional theory (DFT). In particular, DFT is used to model the phase behavior of anisotropic monomers. Though anisotropic monomers are a highly idealized model system, the analysis presented here...

  • Total energy density as an interpretative tool. Cohen, Morrel H.; Frydel, Derek; Burke, Kieron; Engel, Eberhard // Journal of Chemical Physics;8/22/2000, Vol. 113 Issue 8 

    We present a formulation for the total-energy density within density-functional theory which is physically transparent and computationally feasible. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural transformations...

  • Molecular dynamics simulation of a single and repeated indentation. Komvopoulos, K.; Yan, W. // Journal of Applied Physics;11/15/1997, Vol. 82 Issue 10, p4823 

    Studies the atomic-scale material responses of dynamic metal-like substrates due to single and repeated indentation by metal-like or covalent rigid tips. Use of molecular simulations to analyze complex micro- and nanomechanisms at interacting surfaces; Demonstration of cycle softening behavior...

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