QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: zuriana auzar on October 19, 2014, 05:18

Title: Divacancy (DV) defect
Post by: zuriana auzar 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

Title: Re: Divacancy (DV) defect
Post by: zh 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.

Title: Re: Divacancy (DV) defect
Post by: zuriana auzar on October 21, 2014, 17:13

thank you for answering my question  :) :) :)