From owner-chemistry@ccl.net Sat May 19 14:39:00 2018
From: "Ayazz Khan ayyazcmc(~)gmail.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: band gap calculations for materials deposited on graphite
Message-Id: <-53305-180519143826-1125-SP/hM3Qf5kypBtUOVcJqiA _ server.ccl.net>
X-Original-From: "Ayazz  Khan" <ayyazcmc]*[gmail.com>
Date: Sat, 19 May 2018 14:38:25 -0400


Sent to CCL by: "Ayazz  Khan" [ayyazcmc]![gmail.com]
Dear all, 

I have an experimental HOMO, LUMO and band gap data of a system deposited 
on the grahite (say two layer of graphene for computational modeling) 
obtained by tunnelling-spectroscopy. I want calculate these HOMO, LUMO and 
HOMO-LUMO gap values using computational methods. I have two questions

1. What should the representing model, just the system or system deposited 
on graphene sheets)

2. What computational methods would be best. With graphene sheets, the 
model contain around 2000 atoms. 

I would appreciate your help. 

Thanks
Ayazz


From owner-chemistry@ccl.net Sat May 19 15:32:00 2018
From: "Ayazz Khan ayyazgcu * yahoo.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: band gap for materials deposited on graphite
Message-Id: <-53306-180519143414-957-wdVJ8jfN4OaM52EZQYgxpQ*server.ccl.net>
X-Original-From: "Ayazz  Khan" <ayyazgcu(~)yahoo.com>
Date: Sat, 19 May 2018 14:34:13 -0400


Sent to CCL by: "Ayazz  Khan" [ayyazgcu++yahoo.com]
Dear all, 

I have an experimental HOMO, LUMO and band gap data of a system deposited 
on the grahite (say two layer of graphene for computational modeling) 
obtained by tunnelling-spectroscopy. I want calculate these HOMO, LUMO and 
HOMO-LUMO gap values using computational methods. I have two questions

1. What should the representing model, just the system or system deposited 
on graphene sheets)

2. What computational methods would be best. With graphene sheets, the 
model contain around 2000 atoms. 

I would appreciate your help. 

Thanks
Ayazz