Messages

1

General Questions and Answers / Pentacene

« on: March 18, 2015, 11:31 »

Hi.
Can someone please tell me how to form the pentacene crystal as it is done in the metal-organic interface tutorial(http://quantumwise.com/documents/tutorials/latest/Au_Pentacene/index.html/chap.au111pc.1layer.html).
I am unable to reorient the crystal after downloading it from Crystallography Open Database to fit two molecules of pentacene in a single cell. Please help!
Thanks.

2

General Questions and Answers / Metal-organic interface tutorial

« on: March 17, 2015, 07:53 »

Hello.
I was trying to make a pentacene crystal using the tutorial 'Metal-organic interface'. However I am unable to perform the step where I have to move and wrap to form the crystal. I am uploading the image of the tutorial portion which I am unable to understand. Can someone please help me?
URL to the image:https://www.uploady.com/download/JWuNdogZsZr/wV4LD7lV3GEr7l7J
Thanks.

3

General Questions and Answers / IV Curve in GNRFET

« on: November 5, 2014, 10:58 »

Hi.
Can someone please tell me how to get IV Curve for GNRFET. Please note that V here is gate voltage and not bias voltage. The IVCurve option in analysis only gives IV curve for bias voltage. Thanks.

4

General Questions and Answers / Re: Adsorption on nanostructure surfaces

« on: October 18, 2014, 16:20 »

Hi,

As far as i know, if some molecule is not available in database.
You can design it in the builder by taking similar structure or with the individual atoms. Later you have to optimize it for the minimum total energy so that it  will act as the desired  molecule.

Can you please also tell about adsorption in VNL?

5

General Questions and Answers / Adsorption on nanostructure surfaces

« on: October 17, 2014, 14:22 »

Hi.
I would like to know if there is some tutorial available to help me understand how to use VNL to adsorb an atom or molecule on a nanostructure surface(for example channel region of an armchair GNRFET in my case).
Also if an atom or molecule is not available in VNL database then where can I get it. I was looking for cobaltocene [bis(cyclopentadienyl)cobalt(II)] molecule but could not find it in the database.

6

General Questions and Answers / Graphene Nanoribbons(GNR) and GNR-FET

« on: October 13, 2014, 06:32 »

Hi.
I am new at using quantumwise VNL and while I found the tutorials extremely helpful, I did not get much material on doping of nanostructures specifically graphene nanoribbons(GNR). Can please someone please help me by providing some guidance or reference to suitable tutorial.
Thanks.