Ab Initio Study of Structural, Electronic and Magnetic Properties of TM&(B@C₆₀) (TM = V, Cr) Sandwich Clusters and Infinite Molecular Wires.

ABSTRACT: The geometrical structure, electronic and magnetic properties of B-endoped C₆₀ (B@C₆₀) ligand sandwich clusters, TM&(B@C₆₀)₂ (TM = V, Cr), and their one-dimensional (1D) infinite molecular wires, [TM&(B@C₆₀)]_∞, have been systematically studied using first-principles calculations. The calculations showed that the TM atoms can bond strongly to the pentagonal (η⁵-coordinated) or hexagonal rings (η⁶-coordinated) of the endoped C₆₀ ligands, with binding energies ranging from 1.90 to 3.81 eV. Compared to the configurations with contrast-bonding characters, the η⁶- and η⁵-coordinated bonding is energetically more favorable for V-(B@C₆₀) and Cr-(B@C₆₀) comp

SUBMITTER: Ji J 

PROVIDER: S-EPMC9415518 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature