Ab initio Calculations on Bismuth Cluster Polycations

• Ab initio calculations on bismuth polycationic species of the types Bi-n((n-2)+), Bi-n((n-4)+), and Bi-n((n-6)+) (n = 3 -12) were performed at the Hartree -Fock and density functional theory levels in order to investigate their general properties and the applicability of Wade's rules on bismuth polycations. Some exceptions to Wade's rules were encountered, and, moreover, several predicted and calculated minima shaw only meta-stable behavior. The bonding in bismuth polycations is characterized by a high degree of electron delocalization and "three-dimensional aromaticity".

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

ab initio calculations; bismuth; cluster compounds; ELF (electron localization function)

Chemistry

Kemi

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