Direct structure determination of the octacyanophthalocyanine-potassium complex crystal by hrem image simulation

摘要: Abstract The molecular arrangement of octacyanophthalocyanine-potassium complex crystal has been directly determined from high resolution electron micrographs by comparison to images simulated with the multislice method. assumed a tetragonal symmetry P4/mcc lattice parameters = b 1.570 nm and c 0.674 nm. in was explained as follows: Octacyanophthalocyanine molecules are piled up parallel their planes perpendicular c-axis, phthalocyanine rings rotated around c-axis alternately. Each peripheral nitrile group eight octacyanophthalocyanine coordinates potassium atom which is located middle interlayer. remaining groups overlaps each other between adjacent so that they counterbalance opposite polarity. rotation angle be ±27.4° a-axis at 70 underfocus.