QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: cinda on June 18, 2012, 10:59
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Dear all,
I read the paper exploring local currents in molecular juctions.
http://www.nature.com/nchem/journal/v2/n3/pdf/nchem.546.pdf
I have few questions for this paper.
1.Is this paper's current used ATK package?
2.In the page 224 second paragraph, they are written " Arrows are coloured red when the transmission from the first atom to the second atom is positive and the second atom lies further along the transport direction, in this case from left to right; otherwaise they are coloured blue." The arrows means the transmission pathway used magnitude or angle?
3. And in this paper, the current could divide into sigma and pi systems, does ATK also could do the same thing?
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1. No
2. In VNL the pathways are always shown as arrows, but the choice between magnitude and angle related to the coloring of them. With angle, the color is decided from the angle the arrow makes to Z, and with magnitude the color is related to the size of the transmission along the arrow (the radius of the arrow is always proportional to the magnitude).
3. Not in the current version, but it's a nice idea for future functionality. It's been added to the (looooong) to-do list :)
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Thank for your answer! It's really help me.