结晶学 chap4_Atomic Scattering1.ppt

Considering nuclear thermal vibration Tanisotropic ? thermal vibration as an ellipsoid 3×3 matrix ? 6 elements uij In case of mirror plane symmetry (ab-plane): U11 , U22 , U33 ， U12 U13=U23=0 x → x y → y z → -z U11 ; U22 ; U33 ; U12 ; U13 ; U23 Constraint from U12=U12 U13 →-U13；U23 →-U23 ∴U13=U23=0 * * * Atomic Scattering (factor) ρ(r) ：electron density around nucleus dq = ρ(r) dV q: charge V : volume ? d? r Crystallography If the atom is a point charge (compared w. r. t the wavelength), it scatters as Z (atomic number) Scattering amplitude amplitude scattered by atom Eatom amplitude scattered by free e? Ee Crystal Diffraction Bragg‘s Equation 2d sin? = n? Difference in phase 2? X-ray Beam Atom Atomic Scattering Int’l Table of X-ray CrystallographyVol C Ψ mostly from HF p.477 sinθ/λ fZ For example Analytical form : Vol C.p500. f0 for atoms from Z = 1 to 90 coefficients of analytical form in atomic scattering factors Gd f” ?f’ 1705 1710 1715 ?30 ?20 ?10 0 10 20 30 ?(?) ?30 ?20 ?10 0 10 20 30 184 185 ?(?) Sm f” ?f’ Anomalous Scattering ?30 ?20 ?10 0 0 10 20 30 Gd f” ?f’ ?30 ?20 ?10 10 20 Sm ?f’ 30 f” 0 0 (a) (b) (c) (d) Fig. : Anomalous scattering terms ?f’ and f” for： gadolinium near the L3 edge； samarium near the L3 edge Fig. : Plot in the complex plane of ?f’ ? i f”： gadolinium near the L3 edge； samarium near the L3 edge Atomic ?f’ and f” pt. charge atomic sphere (fixed atom at ri) T=0K with thermal vibration T as function of B : Thermal parameter Z B = 0 B 0 Atomic amplitude with anomalous scattering Nuclear thermal parameter: B; thermal vibration T = B (sin?/?)2 thermal vibration ? electron density smearing if isotropic ? spherically symmetric As a point scatterer, fj ? 2 symmetric: u12= u21; u23 = u32; u13 = u31 based on a, b, c,-axis diagonalize eigen value eigen function u3 u1 u2 (three p