Dear Scientist
I have made the fullerene (C60) in Avogadro and get a total energy of
+4.323.01kJ/mol. with different force field again I get a positive number.
is there anything wrong about it?!
shouldn’t the total energy of the molecule be negative to be stable?!
Thank you so much in advance
–
Mojtaba Akbarzadeh
I have made the fullerene (C60) in Avogadro and get a total energy of +4.323.01kJ/mol. with different force field again I get a positive number.
Force fields use an empirical model, so the “total energies” are relative. Certainly fullerenes have a high ring strain energy.
That’s not to say that C60 isn’t stable, but if you’re trying to get accurate heats of formation, I’d use a semiempirical method (e.g., PM7, MOPAC) or DFT.
Best regards,
-Geoff