Unexpected polarization properties of sub-nanosized magnesium clusters.

ABSTRACT: The isotropic electrostatic polarizability (IEP) of sub-nanosized magnesium clusters Mg₂-Mg₃₂ was studied in an extensive set comprising 1237 structurally unique isomers. These isomers were found in the course of the global search for the potential energy surface minima of the magnesium clusters at the BP86/6-31G(d) level. The calculation of the polarizability at the same DFT level reveals an unexpected property of the IEP: the linear correlation between the polarizability of the most favorable isomers (and only them) and the cluster nuclearity n. Moreover, for each n, the most stable cluster isomer demonstrates nearly minimal IEP value among all found isomers of a given nuclearity. Surprisingly, these observed features are independent of the cluster str

SUBMITTER: Ignatov SK 

PROVIDER: S-EPMC9890678 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature