Strain-induced Raman-mode shift in single-wall carbon nanotubes: Calculation of force constants from molecular-dynamics simulations

2008 ◽  
Vol 77 (19) ◽  
Author(s):  
Wei Yang ◽  
Ru-Zhi Wang ◽  
Hui Yan
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Force Constants ◽  
Raman Mode ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon ◽  
Mode Shift ◽  
Dynamics Simulations

scholarly journals Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes: Theory and molecular dynamics simulations

Carbon ◽  
2016 ◽  
Vol 96 ◽  
pp. 616-621 ◽  
Author(s):  
Alan B. de Oliveira ◽  
Hélio Chacham ◽  
Jaqueline S. Soares ◽  
Taíse M. Manhabosco ◽  
Hélio F.V. de Resende ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon ◽  
Peak Splitting ◽  
Dynamics Simulations

JUNCTION FORMATION IN CROSSED NANOTUBES UNDER PRESSURE: MOLECULAR-DYNAMICS SIMULATIONS

2005 ◽  
Vol 16 (09) ◽  
pp. 1371-1377 ◽  
Author(s):  
EMRE TAŞCI ◽  
OSMAN BARIŞ MALCIOĞLU ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon ◽  
Graphene Layers ◽  
Classical Molecular Dynamics ◽  
Junction Formation ◽  
Dynamics Simulations

Junction formation in crossed C (10,0) single wall carbon nanotubes under pressure has been investigated, using classical molecular-dynamics simulations at 1 K. It has been found that a stable mechanical junction was formed by means of placing two crossed single wall carbon nanotubes between two rigid graphene layers which move toward each other.

scholarly journals First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity

2011 ◽  
Author(s):  
Keivan Esfarjani ◽  
Gang Chen ◽  
Asegun Henry
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Properties ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Density Functional ◽  
Interatomic Potential ◽  
Force Constants ◽  
Dynamics Simulations

Based on first-principles density-functional calculations, we have developed and tested a force-field for silicon, which can be used for molecular dynamics simulations and the calculation of its thermal properties. This force field uses the exact Taylor expansion of the total energy about the equilibrium positions up to 4th order. In this sense, it becomes systematically exact for small enough displacements, and can reproduce the thermodynamic properties of Si with high fidelity. Having the harmonic force constants, one can easily calculate the phonon spectrum of this system. The cubic force constants, on the other hand, will allow us to compute phonon lifetimes and scattering rates. Results on equilibrium Green-Kubo molecular dynamics simulations of thermal conductivity as well as an alternative calculation of the latter based on the relaxation-time approximation will be reported. The accuracy and ease of computation of the lattice thermal conductivity using these methods will be compared. This approach paves the way for the construction of accurate bulk interatomic potentials database, from which lattice dynamics and thermal properties can be calculated and used in larger scale simulation methods such as Monte Carlo.

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