scholarly journals Molecular dynamics study of the fragmentation of silicon-doped fullerenes

2002 ◽  
Vol 66 (4) ◽  
Author(s):  
Chu-Chun Fu ◽  
Javier Fava ◽  
Ruben Weht ◽  
M. Weissmann
Keyword(s):  
Molecular Dynamics ◽  
Doped Fullerenes ◽  
Silicon Doped

scholarly journals Structural and thermal properties of silicon-doped fullerenes

2003 ◽  
Vol 119 (2) ◽  
pp. 1127-1135 ◽  
Author(s):  
P. A. Marcos ◽  
J. A. Alonso ◽  
L. M. Molina ◽  
A. Rubio ◽  
M. J. López
Keyword(s):  
Thermal Properties ◽  
Doped Fullerenes ◽  
Silicon Doped

scholarly journals Thermal transport characterization of carbon and silicon doped stanene nanoribbon: an equilibrium molecular dynamics study

RSC Advances ◽  
2018 ◽  
Vol 8 (55) ◽  
pp. 31690-31699 ◽  
Author(s):  
Ishtiaque Ahmed Navid ◽  
Samia Subrina
Keyword(s):  
Molecular Dynamics ◽  
Thermal Transport ◽  
Doping Concentration ◽  
Silicon Doped ◽  
The Impact

Tunable thermal transport of doped stanene nanoribbon considering the impact of doping concentration, doping pattern, temperature and nanoribbon width.

Atomic Scale Modelling of Materials: A Prerequisite for any Multi-Scale Approach to Structural and Dynamical Properties

2008 ◽  
Vol 139 ◽  
pp. 141-150
Author(s):  
Masahiko Matsubara ◽  
Massimo Celino ◽  
Philip S. Salmon ◽  
Carlo Massobrio
Keyword(s):  
Disordered Systems ◽  
Density Functional ◽  
Structural Features ◽  
Atomic Scale ◽  
Temperature Evolution ◽  
Doped Fullerenes ◽  
Scale Modelling ◽  
Quantitative Basis ◽  
Silicon Doped ◽  
The Stability

We describe two examples of application focusing on first-principles molecular dynamics as an effective tool to unravel the atomic-scale structure of condensed-matter systems. The first application is on disordered network-forming materials and the second is on silicon-doped fullerenes. We show that an accurate modelling of interatomic forces based on density functional theory, when combined with an account of the temperature evolution, is an unavoidable prerequisite for analyzing and interpreting experimental results on a quantitative basis. In the case of disordered systems, we describe the basic structural features of amorphous GeSe4 and highlight the predominant chemical order in this system. The effect of adding or removing an electron charge on the stability of Si-doped fullerenes is exemplified by considering the finite temperature evolution of heterofullerenes.

scholarly journals Investigation on the mechanical properties and fracture phenomenon of silicon doped graphene by molecular dynamics simulation

RSC Advances ◽  
2020 ◽  
Vol 10 (52) ◽  
pp. 31318-31332
Author(s):  
Md. Habibur Rahman ◽  
Shailee Mitra ◽  
Mohammad Motalab ◽  
Pritom Bose
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Young’S Modulus ◽  
Fracture Stress ◽  
Young's Modulus ◽  
Dynamics Simulation ◽  
Silicon Doping ◽  
Doped Graphene ◽  
Silicon Doped

Variations of fracture stress and Young’s modulus of graphene with the concentration of silicon doping.

First principles calculation study of multi-silicon doped fullerenes

2005 ◽  
Vol 33 (1-3) ◽  
pp. 237-243 ◽  
Author(s):  
Masahiko Matsubara ◽  
Carlo Massobrio ◽  
Jean-Claude Parlebas
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Doped Fullerenes ◽  
Silicon Doped

Photolysis experiments on SiC mixed clusters: From silicon carbide clusters to silicon-doped fullerenes

1999 ◽  
Vol 110 (14) ◽  
pp. 6927-6938 ◽  
Author(s):  
M. Pellarin ◽  
C. Ray ◽  
J. Lermé ◽  
J. L. Vialle ◽  
M. Broyer ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Doped Fullerenes ◽  
Silicon Doped ◽  
Mixed Clusters
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