QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on May 9, 2011, 03:43
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Dear Sir,
I have questiones about the nanostructure stability.
1.
For example, I want to put the graphene in the central region of ATK two-probes configuration. My plan is, first optimize the periodic graphene to get the lattice constant ( by the min enery in E-a cureve), then build the probes and use part of the graphene as the central part, optmize again, in order to get the proper central-probe distance. Finally, calculate the physical properties.
So, my calculation process is right ?
2.
If I want to build a cluster of a molecular as the the central region, how to determine the stability of the ' central-part'. There is no such a E-a curve. I have read some literatures about transport properties of clusters, but the cluster is too small ( no more than 20 atoms), and my interesting things are big cluster.
So, could you give me some advice or ralated literature ? Thank you.
3.
More generally, any laws that we can determine the stability of nanostructures ?
Thank you.