QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: swap700 on April 1, 2011, 06:38

Title: Modelling Ribbon
Post by: swap700 on April 1, 2011, 06:38

Hi,
I want a bended configuration of GNR, so for a start i use sheet bender script to get a bent sheet and then use  script to passivate the dangling c bonds on the structure, to keep the atoms within the unit cell i have to increase the dimensions of the unit cell (then i transform the structure to center), My question was if i use this structure with increased unit cell, will I be putting strain conditions on the structure ?

Title: Re: Modelling Ribbon
Post by: Anders Blom on April 1, 2011, 09:27

It depends - if you kept the fractional coordinates fixed and increased the unit cell, then yes. If you kept Cartesian, then no.

Title: Re: Modelling Ribbon
Post by: swap700 on April 1, 2011, 19:25

Thank you, for the quick response.