time respond

[SAKINA]

Hai, good morning..

I'm trying to simulate AGNR with gas for sensing application. Is there any way to get the time respond when studying sensing properties using QW?

Thank you,,

 

[Jess Wellendorff]

What sort of time response are you thinking about? Perhaps something like "how fast does the geometric and/or electronic properties of a GNR respond to a change in the coverage of adsorbed molecules?" ?

[SAKINA]

 
Dear Sir,

Yes, I'm thinking of plotting time response graph on how fast does GNR response to the  coverage of adsorbed molecules. What is the procedure to obtain this response time using QW?

Thank you in advance.

[Jess Wellendorff]

I do not know what sort of theoretical framework one should use for that problem. Have you any thoughts on this?

[SAKINA]

 Thank you Sir for the reply.

I was thinking is there any way how fast the gas molecule absorb from the  graphene surface?  Not necessary time response graph.

Thank you

[Jess Wellendorff]

You could use a NudgedElesticBand calculation to compute the rate of adsorption/desorption using the HTSTEvent method:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.htstevent.html