QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: qiuweicheng on November 28, 2016, 14:23

Title: How can I analysis the bonding way of Ni-C, and choose the interface distance?
Post by: qiuweicheng on November 28, 2016, 14:23

I want to built Ni/graphene/Ni tunneling junction. The first, I want to understand the bonding way of Ni-C, how can i to analysis  and calculate this problem using ATK?  The sencond, When the distance of Ni-C is increased,  van der Waals' forces may play a main role in the combination of Ni-C, How can i known what is the main force? and how can i optimize the interface distance under the van der Waals' forces?

Best wishes

Title: Re: How can I analysis the bonding way of Ni-C, and choose the interface distance?
Post by: Petr Khomyakov on November 28, 2016, 14:57

There is a vast literature on this topic, e.g., see http://journals.aps.org/prb/pdf/10.1103/PhysRevB.85.184426 and references therein.

Title: Re: How can I analysis the bonding way of Ni-C, and choose the interface distance?
Post by: qiuweicheng on November 29, 2016, 05:58

Thank you for your reply. But, literatures on this topic are about the quantum transport calculation. There are a few report  about the the Ni/C interface distance under different bonding way. Such as, The literature "Magnetoresistance and negative differential resistance in Ni/graphene/Ni vertical heterostructures driven by finite bias voltage: A first-principles study", it didin't discuss the bonding way in detail.

Title: Re: How can I analysis the bonding way of Ni-C, and choose the interface distance?
Post by: Petr Khomyakov on November 29, 2016, 09:29

Have you followed any of the references in the paper and/or did google or Web of Science search for this topic? There are tons of papers about a graphene sheet on metal surfaces, in particular, on the Ni surface.  You may have a look at this one http://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.195425, and follow the papers that have cited it.