Hi Marco
On 07/04/2017 03:08 AM, Marco Fronzi wrote:
Hi everyone,
I would like to calculate the deuterium adsorption energy on diamond.
However, I am not sure how to setup the input parameters or generate a
pseudopotential (if this is possible). Does anyone have experience on
this?Â
99.9 % sure it's impossible ;)
Also, can DFT catch the absorption energy difference between deuterium
and hydrogen adsorption?
Deuterium and hydrogen mass differ, which means their vibrational
spectra will differ, so that free energies will differ. I have no
idea how big this effect might be.
Regards,
Roberto
