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Chemistry
Unit Cells?
Unit Cells?
Unit Cells?
Unit Cells
7 types
cubic
orthorhombic
tetragonal
hexagonal
monoclinic
triclinic
trigonal/rhombohedral
Space Groups
235 discrete structural
arrangements
some selected crystal systems
Top 6 Space Groups
as reported in literature
P21/c 29.2% monoclinic
P212121 18.8 orthorhombic
P -1 11.1 triclinic
P21 10.9 monoclinic
C2/c 5.4 monoclinic
Pnma 1.5 orthorhombic
P21212 1.0 orthorhombic
Structure Determination
X-Ray Diffraction
X-ray
Tube
High Photographic
Voltage Plate
X-ray Crystal
Beam
Lead
Screen
Optical Transforms
X Projection
Screen
35mm slide
Visible Light Laser
L
Diffraction Conditions
Diffraction Conditions
Diffraction Conditions
Fraunhofer diffraction Bragg diffraction
}d }d
d d
}
d sin d sin d sin
}
}
For constructive For constructive
interference, interference,
d sin = n 2(d sin ) = n
Why monochromatic radiation?
Why use the shorter wavelength?
Why use the shorter wavelength?
Reciprocal Lattice
Optical Transforms
Discovery Slide
Discovery Slide
VSEPR Slide
Powder Diffraction
10 20 30
40 50 60
Single Crystal
diffractometer
goniometer
X-ray Diffractometer
X-ray Diffractometer with CCD Detector
Goniometer Head for Single Crystal
Miller Indices
describe which plane of atom is
interacting with the x-rays
used to calculate the reciprocal lattice
parameters
Miller Indices
Miller Indices
Reciprocal Lattice
Cubic
(1/dhkl) = (h2 + k2 + l2)1/2/a
Reflection Intensity
|Fo| I
Every grain
boundary is an
array of
dislocations.
Dislocations
Band Theory
Bands
Most antibonding
Intermediate orbitals
Energy ( )n
Most bonding
3p
3p
Energy
3s
3s
Na Mg
Optical Properties of Metals
100
silver
aluminum
80
% Reflectivity
60 copper
40
gold
20
0
700 600 500 400
Some possible electronic Wavelength (nm)
transitions in a half-filled
band of a metal
Metallic Sea of Electrons
Conductivity ( –1 -cm –1 )
Electrical Conductivity
conduction
band
Energy
Eg
Eg
valence
band
Eg
Eg ~30 nm
Eg
Wavelength
Energy wavelength
Band Gap Energy and Color
Color that Apparent color
corresponds to of material
band gap energy (unabsorbed light)
4
ultraviolet colorless
Bandgap energy (eV)
3 violet yellow
blue
green orange
yellow
2 red red
.
1 infrared black
Semiconductors
13 14 15 16 17
Similar shading
B C N O F indicates
complementary
11 12 Al Si P S Cl pairs that preserve
the total valence
Cu Zn Ga Ge As Se Br electron count for
AZ stoichiometry.
Ag Cd In Sn Sb Te I In the zinc blende
structure each AZ
atom is four
Au Hg Tl Pb Bi Po At coordinate.
Semiconductors
two requirements
average number of valence shell
electrons equals four
diamond (pure Si or Ge) crystal
structure
or zinc blende (1:1 stoichiometry)
crystal structure
Band Gap and Periodic
Properties
Element Unit Cell , Å Do, kJ/mol Eg , eV (, nm)
C 3.57 346 5.5 (230)
Si 5.43 222 1.1 (1100)
Ge 5.66 188 0.66 (1900)
-Sn 6.49 146 < 0.1 (12,000)
A 1.0 Z 0.0 A 0.8 Z 0.2 A 0.6 Z 0.4 A 0.4 Z 0.6 A 0.2 Z 0.8 A 0.0 Z 1.0
Buckminsterfullerenes
C60 & C70
allotrope of carbon
fcc
lubricants, organic magnets, frequency
doubling materials, and substrates for
growing diamonds
Buckminsterfullerenes
M3C60
high temperature superconductor
Buckminsterfullerenes
Superconductivity
Hg was discovered to be superconducting ar
4 K in 1911
many other metals are superconducting < 10
K (Al family, Sn, Pb, Ti, V, Zn, Cd, several
2nd & 3rd transition series)
some alloys
Superconductivity
1-2-3 Superconductors (MBa2Cu3O7-8)
liquid nitrogen temperature superconductors
Superconductivity
Loss of Resistance
Cooper pairs
Meissner Effect
Superconductivity
Perovskite
CaTiO3