In The Name Of GOD

Hi!

I can not understand what is your meant exactly. Would you please send me a figure of two connected clusters with different links?

Best Regards

H.Simchi

Here is the side view of the linked system. This is a stable structure with C-C=C-C link in the middle, but becomes unstable and the nanoclusters merge when I change to aromatic linker.

The image below is not the image of the linker and it is completely unrelated.

Hi!

Thanks a lot for providing the figures us. I think we are discussing about three subjects as below:

1-Confguration of linked system should be stable i.e., it cohesive energy should be negative. If you calculate the cohesive energy of linked system in both cases i.e., different linkers, it means that they are stable and can be found it nature. But bigger absolute value cohesive energy shows more stable configuration.

2-It should be noted that when the size of system decreases the Kohn-Sham band gap, Eg,  (LUMO-HOMO energies)  increases due to the size quantiztion (confinement) effects. By changing the linker the size is changed and it is expected that Eg changes.

3-Using DFT calculation you can find HOMO and LUMO energies and therefore Eg. By using TD-DFT you can find singlet and triplet excited states, How they are made by single states, the occupation probability of each excited state and the photon energy which is necessary for doing the excitation. Therefore,one should not confuse Kohn-Sham band gap and the photon energy. I do not know what is happened for spin configuration of the system when the linker is changed. May be in some cases multiplicity is zero (2S+1=0) and in other 2S+1=1. It can change the photon energy.

If you use Gaussian Code you can check all of them and we can judge. If we know the values of binding energy, the effect of size, the effect of multiplicity, and the excited states (photon energies) we can draw a complete picture about the physics of the problem.

Best Regards

H.Simchi