QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: kay on March 12, 2013, 12:40

Title: how to construct the 2-probe sys whsoe molecule has 2 dangling bonds
Post by: kay 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.

Title: Re: how to construct the 2-probe sys whsoe molecule has 2 dangling bonds
Post by: zh on March 13, 2013, 01:44

You can construct it by following the usual way.

Title: Re: how to construct the 2-probe sys whsoe molecule has 2 dangling bonds
Post by: kay 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?

Title: Re: how to construct the 2-probe sys whsoe molecule has 2 dangling bonds
Post by: kstokbro on March 13, 2013, 09:45

The dangling bond is just for visual, the molecule is only defined by its elements.
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Title: Re: how to construct the 2-probe sys whsoe molecule has 2 dangling bonds
Post by: Anders Blom on March 13, 2013, 11:05

It depends a lot on your system, but if it's really a dangling bond you may need to passivate it with e.g. Hydrogen.