"Area of cross section" of Atomic chain

[Shan]

Dear sir,

I want to calculate the resistivity (rho = R*A/l)) of an atomic chain, for that I need to calculate area of cross section first. I am really confused, on how to calculate the area of cross section for the atomic chain. (structure is shown in the figure)

plz help sir. Thank you very much for your time.

[zh]

You couldn't define the cross area of an atomic chain. The conductivity of such atomic chain may have quantum conductivity, which is given in unit of G0. 

[Shan]

Then, How can I calculate the quantum conductivity for the atomic chain sir.

Plz help me. Thank you very much for ur time sir.

[Anders Blom]

Quantum conductance, not conductivity. The conductance is what ATK gives you, from a transport calculation. To compute conductivity (which can be defined also for a chain, but it will not include the area A, it's just "R/L") you also need to include all kinds of scattering mechanisms (i.e. phonons etc).

[Shan]

Dear sir,

1) If conductivity does not include area, the new units of conductivity will be s-m instead of s/m.  Will it be valid???

2) I have computed I-V curve for the LAC, does it include the scattering mechanisms (i.e phonons etc) by default ??. If not, how to include them in the I-V calculation.

Thank you very much for ur time sir.

[Anders Blom]

1) If conductivity does not include area, the new units of conductivity will be s-m instead of s/m.  Will it be valid???

Yes, the unit changes with dimensionality.

2) I have computed I-V curve for the LAC, does it include the scattering mechanisms (i.e phonons etc) by default ??. If not, how to include them in the I-V calculation.

Not by phonons. For that, see http://quantumwise.com/publications/tutorials/item/877-inelastic-electron-spectroscopy-of-h-molecule-between-1d-au-chains and http://quantumwise.com/publications/tutorials/item/837-inelastic-transmission