Author Topic: Divacancy (DV) defect  (Read 3160 times)

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Offline zuriana auzar

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Divacancy (DV) defect
« on: October 19, 2014, 05:18 »
hi everyone
i have problem to create DV defect in my GNR structure, does anyone know how to link these two atoms that i have highlighted in the attached picture

Offline zh

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Re: Divacancy (DV) defect
« Reply #1 on: October 21, 2014, 09:10 »
The distance between the highlighted two C atoms may be too large.  According to the previous study on the divacancy of bulk graphene, two of the four C atoms next to vacancy site will be reconstructed to form a new bond, the other two atoms will also be. So you have to perform a structure optimization for your GNR structure with a divacancy.

Offline zuriana auzar

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Re: Divacancy (DV) defect
« Reply #2 on: October 21, 2014, 17:13 »
thank you for answering my question  :) :) :)