QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Ravi Kumar Biroju on April 21, 2011, 10:54

Title: Making allotropes of carbon by Graphene sheet
Post by: Ravi Kumar Biroju on April 21, 2011, 10:54

Sir,
how to make other graphitic forms (fullerine,CNT,Graphite) by single layer graphene using VNL ATK10.8.2 DFT  
and I go through some articles to produce graphene un-zipping the CNTs Is it possible by VNL ATK10.8.2 DFT if it
kindly give the procedure to develop.

With Regards,
Ravi Kumar Biroju
 

Title: Re: Making allotropes of carbon by Graphene sheet
Post by: zh on April 22, 2011, 07:35

The structure file in the XYZ format of fullerines can be found from the following website:
http://www.people.vcu.edu/~jureveles/DATABASE101007/FULLERENES/

The atomic structure of graphite can be found in the "Dataset" module of VNL.  The atomic structure of CNT can be built using the "Nanotube" builder of VNL. The atomic structure of graphene sheet also can be built using the "Builder" module of VNL.

Title: Re: Making allotropes of carbon by Graphene sheet
Post by: Ravi Kumar Biroju on April 22, 2011, 10:50

Its ok
Still I want to know how to make single layer graphene sheet by unzipping CNT is it possible by VNL Quantumwise 10.8.2
briefly forward the steps to produce.
Thanking you sir

With Regards
Ravi Kumar Biroju

Title: Re: Making allotropes of carbon by Graphene sheet
Post by: Anders Blom on April 26, 2011, 13:26

ATK 10.8 has a ready tool for making graphene sheets, in the Custom Builder. Also the Database contains a huge set of fullerenes, ready for use.