Author Topic: charge transfer calculation  (Read 97 times)

0 Members and 1 Guest are viewing this topic.

Offline Ambika kumari

  • Regular ATK user
  • **
  • Posts: 16
  • Country: in
  • Reputation: 0
    • View Profile
charge transfer calculation
« on: June 7, 2022, 13:36 »
How to calculate charge transfer. I calculated mulliken population. How to analyse it, what amount of charge is transfered to/from gas? I am sensing carbon monoxide on OH terminated graphene nanoribbon .I am attaching file here please help,.
If there is other way to calculate the charge transfer,then guide me.
« Last Edit: June 7, 2022, 13:40 by Ambika kumari »

Offline AsifShah

  • Regular ATK user
  • **
  • Posts: 23
  • Country: in
  • Reputation: 0
    • View Profile
Re: charge transfer calculation
« Reply #1 on: June 7, 2022, 14:40 »
You will need to compare it with pristine case. Eg in normal conditions carbon has ideal charge of 4 & hydrogen has 1 & oxygen has 6 so on.. Now u can check which atoms in ur current file have changed their charge & compare it with the ideal charge.

Offline Ambika kumari

  • Regular ATK user
  • **
  • Posts: 16
  • Country: in
  • Reputation: 0
    • View Profile
Re: charge transfer calculation
« Reply #2 on: June 7, 2022, 16:05 »
 Before adsorption of CO gas, in CO gas  carbon has 4e and oxygen has 6e so net charge is 10e . After adsorption O has 5.802e and C has 4.193e then total charge is 9.995e.
delQ= 9.995-10=-0.005e that mean CO gas is withdrawing 0.005 charge from AGNR ? Am I right?

QAKT  staff kindly also verify it.

Offline Ambika kumari

  • Regular ATK user
  • **
  • Posts: 16
  • Country: in
  • Reputation: 0
    • View Profile
Re: charge transfer calculation
« Reply #3 on: June 8, 2022, 08:31 »
Anyone reply please?

Offline AsifShah

  • Regular ATK user
  • **
  • Posts: 23
  • Country: in
  • Reputation: 0
    • View Profile
Re: charge transfer calculation
« Reply #4 on: June 8, 2022, 14:35 »
Firstly, I doubt the charge on C & O after adsorption because oxygen is more electronegative than carbon so charge should be flowing to oxygen from carbon but maybe I am missing something here. Recheck it else NVM.
Secondly, If CO charge charge has reduced it means AGNR has taken some charge from CO, (Here I suggest to see electron density 1D plot & see the minimum electron density in bonding region which should give u idea of how much CO is interacting with AGNR. It looks the charge transfer is not much happening here.

Offline Ambika kumari

  • Regular ATK user
  • **
  • Posts: 16
  • Country: in
  • Reputation: 0
    • View Profile
Re: charge transfer calculation
« Reply #5 on: June 9, 2022, 16:13 »
Thanks for helping.
I am trying to solve it.

Offline AsifShah

  • Regular ATK user
  • **
  • Posts: 23
  • Country: in
  • Reputation: 0
    • View Profile
Re: charge transfer calculation
« Reply #6 on: June 9, 2022, 18:22 »
It is okay. I suggest to read some literature on Mulliken charge as it is not reliable in some cases & some people report other methods. For intro look into "Chemlibre Mulliken Charge" in Google.

Offline Ambika kumari

  • Regular ATK user
  • **
  • Posts: 16
  • Country: in
  • Reputation: 0
    • View Profile
Re: charge transfer calculation
« Reply #7 on: June 10, 2022, 08:28 »
I know it is not reliable. I dont know the code for  other charge transfer method.
Thanks for advice, I use it.