Have you proved this approach using the another system? We studied icosahedral Ni13–xCux with other purposes (https://doi.org/10.1016/j.physe.2019.113880).
Your procedure seems to be very interesting. Is there any limitation of transition metals being used? I would like to use it for cluster of e.g. Co or Ni. Is it possible also to include different spin-states of the cluster in the GLOMOS algorithm?
Dear Hugo, In my master thesis, only systems of clusters based on Cu, as CunPd and CunRu (https://doi.org/10.1016/j.cplett.2020.137677, https://doi.org/10.1021/acs.jpcc.9b03637, https://doi.org/10.1016/j.cplett.2020.137721). Nevertheless, the GLOMOS code has been used in search of the putative global minimum for several organic and metallic clusters.
Dear Fabian Dietrich, for the algorithm generator of clusters GLOMOS no have limitation, the problem can be located in the optimization, depending on the size of the clusters, and the atomic number, the base should be modified and deduced if relativistic terms are needed. Also, GLOMOS manages the calculations declaring the spin states in the DFT optimization code that we use. So this depends on the DFT code.
Comments
Have you proved this approach using the another system?
We studied icosahedral Ni13–xCux with other purposes (https://doi.org/10.1016/j.physe.2019.113880).
Regards