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about nanoscale cluster motif Date: 2011/09/26 14:38 Name: sanjeev singh   <snarooka@yahoo.com> Deal all user, I want to identify the nanoscale cluster motif of a metal monocarbide. should I run openmx taking metal and carbon atom in equal ratio for many different geometrical configuration and then choose the lowest energy configuration. Is there any other procedure which must be followed. How can I predict the correct configuration. with regards sanjeev

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Re: about nanoscale cluster motif ( No.1 ) Date: 2011/09/27 04:01 Name: N.Kolchenko  <nkolchenko@mail.ru> Hi, 1. system (cluster) size ? 2. metal/carbon ratio fixed ? Number of possible configurations (energy local minima) grow fast with cluster size (in bicomponent system very fast). If you want most stable isomer - usual approach - global minimum search (for example - basin-hopping algorithm). In another case (few lowest isomers) - genetic algorithms. (In both cases - a lot of referencies in Internet). Not such elegant (but may be more simple) method - classical molecular dynamic (may be simple pairwise potential) isomers search - (first step), and check (and REFINE, but be careful - optimization must preserve symmetry) only few "optimal" MD final structures by quantum chemistry methods (DFT (OpenMX) in our case) - (second step). Regards, NK

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