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? sa=t&rct=j&q=&esrc=s&source=web&cd=5&ved=0ahUKEwib2aTgh9LWAhUIq48KHZPuC bwQFghCMAQ&url=http%3A%2F%2Fscience.sciencemag.org%2Fhighwire%2Ffilestream% 2F687329%2Ffield_highwire_adjunct_files%2F0%2Faaf7885_Grant-SM.pdf&usg= AOvVaw2AuKx9eFC3g2Om0phUV0fX 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* *Malda-732102* *India* *Phone No : 09126667601*
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
