I want to check the stability of a nanocluster. For that, I have to check the binding energy and total energy of the nanocluster. Is it that the higher the binding energy, the more stability it has?
Secondly, what is the relation between total energy of cluster with stability?
Thirdly, with my Accelrys simulations, in the oulmol result, I am getting all the energies (like Total TDFT energy, binding energy) all as negative numbers. For example, 'A" nano-cluster alloy's Binding energy I got: -20.1404 eV, Total TDFT Energy: -60547.5437 eV.
What is the significance of these negative energies? How can I get positive energies?
What kind of stability you wanted to check..?? Is that to avoid aggregation.. ??
I am not familiar with your type of simulation. I would use surface tension (and then derive interfacial tension from this) to determine stability. Also, I would not talk about "binding energy" for colloidal (nanoparticle) clusters, but adhesion or cohesion due to interfacial forces.
Thank you very much everybody for your answers.
What I wanted to know about actually:
13 atom Ag Icosahedral is a stable structure. Now, I want to dope one atom of any other metal by replacing one atom of Ag from the structure. So, I want to know whether the new structure after doping becomes more stable than the original 13-atom Ag structure or, not.
For that I have been checking the change of Binding Energy, HUMO-LUMO Gap, Electronic Affinity and Vertical Ionization Potential.
As far I know, the more the binding energy, the more stable the structure is. But how can I relate "Stability" with other properties like HUMO-LUMO Gap, Electronic Affinity and Vertical Ionization Potential?
I want to know the relationship between "Stability" and "properties like HUMO-LUMO Gap, Electronic Affinity and Vertical Ionization Potential"
Can anyone please help?
Thanking you in anticipation
interesting; this is not a question of nanoparticle interactions, but of atom-atom interactions, I am not familiar with that.
Thank you very much Dr. Bernhard Wessling and Dr. Dimitrios Kilymis
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