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Offline tigeryzz

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question about convergence and model
« on: April 10, 2009, 14:25 »
1. I have calculated the transmission of the CNT with vacancy, namely I removed one carbon atom. and it became very hardly to converge. I find almost all the systems which have the dangling bonds will be hard to converge. How to solve thess problems?
2.Can you introduce how to build two different electrode such as Al and Pd for different electrode. I try to build this two prob system, but It is too difficult.
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Offline ipsecog

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Re: question about convergence and model
« Reply #1 on: April 11, 2009, 21:10 »
The usual trick to passivate dangling bonds is to add hydrogen atoms.
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