QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: nanomanisha on March 7, 2012, 05:58

Title: alltachment of OH ions to graphene for application in buffer sysytem...
Post by: nanomanisha on March 7, 2012, 05:58

i want to know how the OH ions can be attached to the graphene nanoribbon????

Title: Re: alltachment of OH ions to graphene for application in buffer sysytem...
Post by: zh on March 7, 2012, 13:33

The termination of graphene ribbon edge by OH group has been well studied in literature. For such question, please check the literature.  e.g.:
http://prb.aps.org/abstract/PRB/v84/i19/e195438
http://pubs.acs.org/doi/full/10.1021/nl900561x
http://apl.aip.org/resource/1/applab/v94/i22/p223111_s1

Title: Re: alltachment of OH ions to graphene for application in buffer sysytem...
Post by: Anders Blom on March 7, 2012, 14:46

Depending on precisely what you want to do, this can be almost trivially done in the new Builder in ATK 12.2. I spent about 1 minute to build the system in the picture. It may need some optimization, however - I didn't carefully check the O-H distance.