QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fanjiaping on January 4, 2011, 16:14

Title: how build the model which contains proton transfer?
Post by: fanjiaping on January 4, 2011, 16:14

      I read a paper calculating the transmission of the compound which contains the proton transfer? So I want to know how to build the model in this case? the addtional information includes the molecule which existed in center region excluded the electrode atoms.
      Thank you !

Title: Re: how build the model which contains proton transfer?
Post by: zh on January 5, 2011, 05:31

Proton is the positively charged hydrogen ion. For the simulation of the charged ions or system using ATK, there are many threads discussed in this forum:
http://quantumwise.com/forum/index.php?topic=547.msg2825#msg2825
http://quantumwise.com/forum/index.php?topic=823.0
http://quantumwise.com/forum/index.php?topic=834.0
http://quantumwise.com/forum/index.php?topic=615.0

They are helpful for you.

Title: Re: how build the model which contains proton transfer?
Post by: fanjiaping on January 6, 2011, 00:23

　　　Thank you for your reply.
         I have read all of you mentioned above. I got a conclusion is ,if you want to specify charge in system, you can apply a gate volt to the system. But now my problem is the molecule I mentioned was a neutral system although it contains proton transfer. Can I solve it use the gate volt?  Will I specify two different gate volt ,one of them used for conserving the electron and other is use for emiting a electron if I want to solve the problem I mentioned? Is it right?

Title: Re: how build the model which contains proton transfer?
Post by: fanjiaping on January 7, 2011, 23:54

　　　could someone tell me?

Title: Re: how build the model which contains proton transfer?
Post by: zh on January 8, 2011, 12:19

For the simulation of proton transfer, usually it needs to be done by means of the techniques such as molecular dynamics.  For the compound mentioned by you, I think that it just contains ionized H (its electron transfers to the other part of the compound) rather than proton transfer.  In vacuum, the mobility of this H ion in your mentioned compound may be very lower, while in the water it may be very high. So in the former case, the effect of movement of H ion on the electronic transport properties of a system consisting of your mentioned compound may be negligible.  From this sense, the usual way of  calculating the electron transport properties of your mentioned compound may be feasible, and you can neglect the proton transfer.