# hydrogen bonding dictionary used in 'hori' based on Pt(111) from Peterson(2010)
[docs]def generate_hbond_dict():
"""Returns a dictionary of generic, surface-agnostic hydrogen bond stabilizations, in eV."""
OH = -0.50 # OH directly on the surface
ROH = -0.25 # a 'floppy' OH group
CO = -0.1 # carbon monoxide
d = {'COOH' : ROH,
'OCHO' : 0.,
'CO' : CO,
'CHO' : CO,
'CH2O' : 0.,
'OCH3' : 0.,
'O' : 0.,
'OH' : OH,
'H' : 0.,
'COH' : ROH,
'C' : 0.,
'CH' : 0.,
'CH2' : 0.,
'CH3' : 0.,
'CHOH' : ROH,
'COHOH' : ROH,
'OCH2O' : 0.,
'CH2OH' : ROH,
'OCHCH2' : 0.,
'OCHCHO' : 0.,
}
return d
hbond_dict = generate_hbond_dict()