dear everyone, I am doing some calculations about electronic transport properties of C6 cluster, which is a plane ring make up of 6 carbon atoms. I put the cluster between Al electrodes, and rotate it, as I want to study the influence of the rotating angle to the transport properties of the cluster. And I obtain the equilibrium conductance vs theta and I found that the minimum of equilibrium conductance is about theta=75 deg, but for the PDOS, the minimum is theta=90 deg, I think that I must explain why the minimum is about theta=75 deg, but I have tried and don't know how to . could you give me some recommendations or recommend some usefull references for me? Very gratefull !
