Helium atom scattering experiments and molecular dynamics simulations of the structure and lattice dynamics of 15-layer acetylene films on KCl(001)

2002 ◽  
Vol 65 (16) ◽  
Author(s):  
J. P. Toennies ◽  
F. Traeger ◽  
H. Weiss ◽  
S. Picaud ◽  
P. N. M. Hoang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Helium Atom ◽  
Lattice Dynamics ◽  
Helium Atom Scattering ◽  
Atom Scattering ◽  
Dynamics Simulations

scholarly journals Structure and lattice dynamics ofSr2CuO2Cl2(001)studied by helium-atom scattering

2005 ◽  
Vol 72 (8) ◽  
Author(s):  
M. Farzaneh ◽  
X.-F. Liu ◽  
M. El-Batanouny ◽  
F. C. Chou
Keyword(s):  
Helium Atom ◽  
Lattice Dynamics ◽  
Helium Atom Scattering ◽  
Atom Scattering

Lattice dynamics of Kr films on the graphite (0001) surface by inelastic helium-atom scattering

1992 ◽  
Vol 45 (16) ◽  
pp. 9375-9381 ◽  
Author(s):  
Jinhe Cui ◽  
David R. Jung ◽  
Renee D. Diehl
Keyword(s):  
Helium Atom ◽  
Lattice Dynamics ◽  
Helium Atom Scattering ◽  
Atom Scattering

Molecular dynamics simulation study of various zeolitic imidazolate framework structures

2016 ◽  
Vol 45 (10) ◽  
pp. 4289-4302 ◽  
Author(s):  
Min Gao ◽  
Alston J. Misquitta ◽  
Leila H. N. Rimmer ◽  
Martin T. Dove
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Lattice Dynamics ◽  
Dynamics Simulation ◽  
Zeolitic Imidazolate Framework ◽  
Dynamics Simulations

We report the results of a series of molecular dynamics simulations on a number of zinc zeolitic imidazolate framework (ZIF) structures together with some lattice dynamics calculations on ZIF-4, providing information about the flexibilities of these structures.

Predicting Phonon Properties From Molecular Dynamics Simulations Using the Spectral Energy Density

2011 ◽  
Author(s):  
Joseph E. Turney ◽  
John A. Thomas ◽  
Alan J. H. McGaughey ◽  
Cristina H. Amon
Keyword(s):  
Molecular Dynamics ◽  
Energy Density ◽  
Molecular Dynamics Simulations ◽  
Lattice Dynamics ◽  
Relaxation Times ◽  
Mode Analysis ◽  
Spectral Energy ◽  
Spectral Energy Density ◽  
Dynamics Simulations ◽  
Phonon Properties

Using lattice dynamics theory, we derive the spectral energy density and the relation between the spectral energy density and the phonon frequencies and relaxation times. We then calculate the spectral energy density and phonon frequencies and relaxation times for a test system of Lennard-Jones argon using velocities obtained from molecular dynamics simulations. The phonon properties, which can be used to calculate thermal conductivity, are compared to predictions made using (i) anharmonic lattice dynamics calculations and (ii) a technique that performs normal mode analysis on the positions and velocities obtained from molecular dynamics simulations.

Boundary-Induced Vibrational Spectra Broadening in Nanostructures

2007 ◽  
Author(s):  
Xiulin Ruan ◽  
Hua Bao ◽  
Massoud Kaviany
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Quantum Dots ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectra ◽  
Lattice Dynamics ◽  
Host Material ◽  
High Frequencies ◽  
Dynamics Simulations ◽  
Spring Constants

Vibrational spectra are calculated and analyzed for nanostructures (including thin films, nanowires, and quantum dots) of yttria, an important laser host material. Lattice dynamics results show that vibrational spectra of nanocrystals are distinct from that of the bulk crystal, in the extended tails at low and high frequencies. This broadening of vibrational spectra is found to be resulted from the broadening of atomic spring constants at both surface and interior, especially at the surface. Molecular dynamics simulations are employed to further decompose the contributions of the surface and internal atoms, respectively. The results show explicitly that the surface spectra have evident tails and the interior spectra have moderate tails, confirming the results of lattice dynamics calculations.

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