QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on November 22, 2009, 04:19

Title: What's the difference of Small electrode and Big electrode ?
Post by: fangyongxinxi on November 22, 2009, 04:19

Dear, I have one question:

We  test the I-V of  the center region, If we chose different electrodes, we will get different answers. For example lih2li modle,  we want to get the I-V of H2, so we can use the single Li atom as the electrode as the example said ,and we can  also use a big Au(3*3) electrode,  different electrodes will get different answers  cost different calculation time.
which one is better ?

Thank you.

Title: Re: What's the difference of Small electrode and Big electrode ?
Post by: zh on November 22, 2009, 06:44

Quote from: fangyongxinxi on November 22, 2009, 04:19

Dear, I have one question:
We  test the I-V of  the center region, If we chose different electrodes, we will get different answers.

Please state your question more clearly.  Of course, different electrodes such as the Li atomic chain and the bulk Au (i.e., it is described by a Au(3x3) semi-infinite slab) could give different transport properties (such as I-V curve and transmission spectrum) of H2, because the coupling between H2 and electrodes depends on the choice of electrodes.

Quote

For example lih2li modle,  we want to get the I-V of H2, so we can use the single Li atom as the electrode as the example said ,and we can  also use a big Au(3*3) electrode,  different electrodes will get different answers  cost different calculation time. which one is better ?

Neither is better. They are different.