Molecular Spin Switch and Conversions of Localized Excess Electrons
under External Electric Field: Solvated Dielectron
C20F20@K@C20F20@K@C20F20
Abstract
By doping two potassium atoms among three
C20F20 cages, peanut-shaped single
molecular solvated dielectron
C20F20@K@C20F20@K@C20F20
as new type of spin molecular switches was theoretically presented. The
triplet structure with two single-excess-electrons individually inside
left and middle cages is thermodynamically more stable than the singlet
one with lone pair of excess electrons inside middle cage. It is found
that applying an oriented external electric field (OEEF) of 111 ×
10-4 au (0.5705 V/Å) or -120 × 10-4
au (-0.6168 V/Å) in the x-axis direction firstly and then releasing it,
the field-free triplet
C20F20@K@C20F20@K@C20F20
with two single-excess-electrons can change into singlet one with lone
pair of excess electrons through a singlet one with lone pair of excess
electrons inside the end cage. Different spin states can bring
significantly different dipole moment component values and considerable
different intensities of maxumum wavelengths in intense absorption band.
Therefore,
C20F20@K@C20F20@K@C20F20
is a good candidate for spin molecular switching materials.