Hello Vikas, What do you mean by stability ? Is it their mechanical stability or their thermodynamical stability, or still something else?
On one hand, the mechanical stability is characterized by the absence of soft phonon modes or more generally by the positiveness of the dynamical matrix of the system. In this case, the carefull calculation of the phonon band structure appears to be a interesting tool in order to tackle the stability issue. On the other hand, the thermodynamical stability is related to the potential barrier between the structure of interest and the structure presenting the absolute minimum of energy. This is a very subbtle problem wich can be takled with the help of the NEB (Nudged-Elastic-Band) or ART (Activation-Relaxation-Techniques) techniques.... I hope that it helps you, Simon > Dear All, > > I need to understand the concept regarding the stability of a molecule, > cluster or a structure. As i am working on nanotube structures, i want to > study their stability.How can i study their stability. Can you suggest me > how can i do it using SIESTA. Waiting for kind replies. > Thanks a lot in advance. > > Vikas Thakur > > > > > --------------------------------- > Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it > now.
