Mahya Aminrayai Jezeh

Follow the link you can find both

https://c2db.fysik.dtu.dk/material/1CO2Zr2-1

https://c2db.fysik.dtu.dk/material/1CO2Ti2-1

Divyanshu Mishra

Thanks a lot for your help!

I have another question and would really appreciate your help

I am simulating the interaction of molecules with a nanowire in Quantum ESPRESSO. The issue I am encountering is the unwanted periodic repetition of the molecules along the nanowire. Despite increasing the size of the supercell to reduce the periodic effect, the molecules continue to repeat along the nanowire, which is affecting my results.

Please note that I have applied a vacuum region of 20 Å in the two directions perpendicular to the nanoribbon, so the system is effectively non-periodic in those directions.

If the supercell is large enough and the molecules no longer interact with each other, will the periodic repetition still affect the nanowire? How significant is the impact of this repetition on the electronic properties, such as the current and density of states of the system? Is it true that the molecules interact with the nanowire independently, and if so, does the periodicity still have an influence on the results, especially when the supercell is sufficiently large? What can I do to address this issue?