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Messages - kay

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General Questions and Answers / Re: how to construct the 2-probe sys whsoe molecule has 2 dangling bonds
« on: March 13, 2013, 04:44 »
you mean i can neglect the dangling bond when i construct the model and set the element neutral,or i can truely construct the model with dangling bond by using ATK 2008.10?

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General Questions and Answers / how to construct the 2-probe sys whsoe molecule has 2 dangling bonds
« on: March 12, 2013, 12:40 »
i'm calculating the transport properties of a 2-probe system with atk 2008.10, the problem is that the central molecule has two dangling bonds.but the whole molecule is neutral.I don't know how to construct the model and calculate the properties.I hope someone can help me.

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