טכניון מכון טכנולוגי לישראל
הטכניון מכון טכנולוגי לישראל - בית הספר ללימודי מוסמכים  
M.Sc Thesis
M.Sc StudentAdler Omri
SubjectSimulation of nanotube width and vibration
DepartmentDepartment of Physics
Supervisor Dr. Joan Adler
Full Thesis textFull thesis text - English Version


Abstract

This research is part of a comprehensive research project with objectives including: predicting the nanotube vibrational modes and their correlated frequencies and calculating the influence of an attached molecule on the frequencies of the nanotube's vibration.

The simulation of nanotubes will help understand the behaviour of very small structures (nanoscales). Modeling their vibration is a major step in weighing these very small objects, which currently cannot being measured easily by other commonly used methods. It could open the way to further understanding of nanoscale objects, as in Biology, for example D.N.A..

The first part of this research will be carried out with Quantum Espresso calculations of electronic charge density surrounding known carbon nanotube structures. The results will be analyzed more deeply with Matlab, in order to make definitive measurements of the nanotube width. This width is an important parameter for connecting simulation results with analytical models. The computer resources for the project are adequately provided by the TAMNUN computer and the computers of the SimPhoNy project.

The second part of this research will be carried by fortran calculations and the results will be analyzed by C and Matlab programs. The fortran part is based on the predictor - corrector method with some specific formats aiming to fit the convenience of coordinates view later on, while analyzing the outputs.