[Pw_forum] Oxidation on oxygen terminated h- Boron nitride nano sheet
ghosh.naren13 at gmail.com
Fri Oct 13 23:06:25 CEST 2017
Recently I have been working on the propane oxidation on oxygen terminated
h- Boron nitride nano sheet .
I have kept propane molecule 3.7 Armstrong apart from the o-terminated
side and relax the whole structure as depicted in the Fig-S11 in *Supporting
information of science* *paper* https://www.google.co.in/url?
After relaxed structure I find propane molecule stays far way (3.6A) from
o-terminated side and no intermediate like "C" as depicted in Fig-S11 in
But when I keep the distance within 1 Armstrong from the o-terminated
side I got the desired product.
But I can not find the transition state with NEB module with these product
and reactant geometry setting first_last_opt =TRUE.
I really appreciate your help.
*Narendra Nath Ghosh*
*University of GourBanga*
*Phone No : 09126667601*
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