[QE-users] Carbon Nanotube work function calculation

[John Travers]

Dear All
I tried to use QE to compute the work function for some metallic single wall nanotubes. I studied the workfunction example provided by the QE code, and searched in the QE user archives where I found some useful descriptions on the calculation of work function, but I am still confused with the calculation and the average procedure for the general 1D and 2D systems. My specific questions are:
1. should I construct a supercell to perform the calculation? For nanotube (1D system), assuming that the z-direction is periodic,  should I construct a supercell by repeating in one of the other directions (x, or y)?
2. When performing planar average, I am confused the awin parameter. For the supercell, is awin the distance between the two nearest neighboring nanobtubes?
3. For a 2D system, for example a mono-layer graphene, how do I define awin?
Thank you for your help!

J. Tong
Master Student, Chemistry DepartmentHenan Normal University
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