晶体x射线衍射.pptVIP

晶体X射线衍射 IV. Fourier Analysis of the Basis The structure factor of the basis is SG= ?j fj exp(-iG?rj) rj =xja1+ yja2+ zja3 , G= v1b1+ v2b2+ v3b3 so that SG(v1 v2 v3) = ?j fj exp[-2? i (v1xj + v2yj +v3zj )] the scattered intensity is S*S. At a zero of SG the scattered intensity will be zero, even though G is a perfectly good reciprocal lattice vector. 晶体X射线衍射 Structure Factor of the bcc lattice The bcc basis referred to the cubic cell has identical atoms at (0,0,0) and (1/2,1/2,1/2) The structure factor is SG(v1 v2 v3) = ?j fj exp[-2? i (v1xj + v2yj +v3zj )] =f {1+exp [-? i (v1+ v2 +v3 )]}, where f is the form factor of an atom. S=0 when v1+ v2 +v3 = odd integer; S=2f when v1+ v2 +v3 = even integer . 晶体X射线衍射 Structure Factor of the bcc lattice For example, metallic sodium has a bcc structure. The diffraction pattern does not contain lines such as (100),(300),(111),or (221), but lines such as (200),(110), and (222) will be present. The indices (v1 v2 v3) are referred to a cubic cell. 金属钠 晶体X射线衍射 Structure Factor of the bcc lattice The physical interpretation of the result that the (100) reflection vanishes. 晶体X射线衍射 Structure Factor of the fcc lattice The basis of the fcc structure referred to the cubic cell has identical atoms at (000),(0,1/2,1/2), (1/2,0,1/2), (1/2,1/2,0). SG(v1 v2 v3) = ?j fj exp[-2? i (v1xj + v2yj +v3zj )] =f {1+exp [-? i ( v2 +v3 )]+ exp [-? i ( v1 +v3 )] + exp [-? i ( v1 +v2 )]}, If all indices are even integers, S=4f ; similarly if all indices are odd integers. But if only one of the integers is even, S will vanish. If only one of the integers is odd, S will also vanish. 晶体X射线衍射 Structure Factor of the fcc lattice In the fcc lattice no reflections can occur for which the indices are partly even and partly odd. KCl and KBr have an fcc lattice, KCl simulates an sc lattice because the K+ and Cl- ions have equal numbers of electrons. 晶体X射线衍射 Structure Factor of the fcc lattice KCl and KBr have an fcc lattice, KCl simulates an sc lattic