Electronic Switch in the Carbon-Centered [Re₁₂CS₁₇(CN)₆]^{<it>n</it>&#8722;}Nanocluster

Abstract

Abstract An abrupt change in internuclear Re–Re distances between {Re6} subunits in the carbon-centered [Re12μ6-CS17(CN)6] n−complexes caused by the change of the oxidation state (n = 6, 8) is first theoretically shown to be possibly controlled by an external electric field.13C NMR signal is shown to change over ~400 ppm (~37G) for μ6-C atom together withn. Thereby, the metal cluster [Re12μ6-CS17(CN)6] n−can be considered as a perspective model of a molecular switch.

Keywords

• Switch
• 12-Rhenium nanocluster
• ¹³C NMR
• Electron localization function
• DFT