QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: deepwave on April 10, 2012, 07:34
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in 11.2.0 ATK,i build a molecular junction(Au-M-Au) in custom build block. if i want to build a different electrode such as (Au-M-Fe), how can i realize?
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my question is too easy? why there is no answer?
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It is just soo much more complicated in 11.2.0 compared to 12.2 which you can get on the webpage now.
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It's also not just a matter of how to build it - you also have to ask, does it make sense. The XY unit cells of the left and right electrodes much be commensurate, so you will have to strain either the Au or the Fe to make them fit each other.
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i have read a paper: "Controllable rectifying performance in a C60 molecular device with asymmetric electrodes" in this paper, the author build a asymmetric electrodes(the left electrode is Au(111)-(3,3); the right electrode is (5,5)nanotube.)
if the electrodes must be commensurate, does it make sense?
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Ah, but in this case it's trivial to make them commensurate, since you can add any arbitrary amount of vacuum around the nanotube. It's when you have two crystalline electrodes (with different periodicities in X/Y) that it becomes more difficult. It's easy to make a nanotube/nanotube junction, or a metal/nanotube (or metal/molecule/nanotube) system, but metal1/molecule/metal2, that's more tricky.