hi,everyone!
I want to compute the Ti-O bond energy of TiO2 nanoparticle. The command “compute bond/local” can not be used because the Ti-O bond is a ionic bond. So which command can be used ?
if you know, please help me! Thanks very much!
good luck!
hi,everyone!
I want to compute the Ti-O bond energy of TiO2 nanoparticle. The command
"compute bond/local" can not be used because the Ti-O bond is a ionic bond.
So which command can be used ?
whether a bond (in real life) is ionic, polar, coordinated or covalent is
for the most part irrelevant in the context of a simulation program. what
matters is *how* that interaction is modeled. compute bond/local applies to
all(!) models that use explicit bonds defined via bond topology in the data
file (or equivalent) and have a bond style assigned. if this applies to
your model, you can use compute bond/local, if it doesn't (for example
modeling silicon with a tersoff potential), you can not (even though there
are covalent bonds in silicon).
that being said, i have to caution you that the concept of looking at
individual bonds is a bit strange (to put it mildly) in the context of
ionic crystals. it would be more consistent to look at properties like the
potential energy per atom to determine how strongly each ion is bound to
the nano particle.
axel.