[CPMD-list] artificial atoms

Dai Ling g0306324 at nus.edu.sg
Fri Feb 11 09:02:28 CET 2005


Dear Sirs:
 
Is it possible to create artificial atoms in CPMD? For example, I want
to cut a B-terminated surface from cubic BN bulk, the bottom layer is
N-terminated which will be saturated with hydrogen atoms (H). As BN
surface is polar surface, so I hope the H atoms for situration have 3/4
electrons and the mass is 20. Could you please kindly advise us how to
implement it?
 
Thanks!
 
Scott



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