[Pw_forum] Oxidation on oxygen terminated h- Boron nitride nano sheet

Narendranath Ghosh ghosh.naren13 at gmail.com
Fri Oct 13 23:06:25 CEST 2017

Dear Friends

Recently I have been working on the propane oxidation on oxygen terminated
h- Boron nitride nano sheet .

For this
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
Supporting information.

  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.
Best wishes

*Narendra Nath Ghosh*

*Research Associate*

*University of GourBanga*



*Phone No : 09126667601*
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