Materials Chemistry

Materials Chemistry

Henning Höppe
www.ak-hoeppe.de
E-Mail: henning@ak-hoeppe.de
Zi. 437
Office Hours: Wed, 11-13 h (on appointment)

20.10.2017 14:37

Schedule
Materials Chemistry

1 Relevant Chemical Concepts

2 Thermoelectric Materials
3 Chemical Data Storage – Phase Change Materials
4 Ion Conductors
5 Hydrogen Storage Materials
6 Phosphors
7 Pigments
8 Solid Super Acids

1
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 Literature
Materials Chemistry

Materials and Solid State Chemistry:

1. A. R. West, Solid State Chemistry (John Wiley & Sons)
2. L. Smart, E. Moore, Solid State Chemistry – An Introduction (CRC)
3. R. Dronskowski, Computational Chemistry of Solid State Materials
4. U. Müller, Inorganic Structural Chemistry

General Chemistry:
1. J. E. Huheey, Inorganic Chemistry
2. J. E. House, Descriptive Inorganic Chemistry

… and further references given during the lecture

2
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Materials Chemistry

Materials Chemistry

Access to the slides and tutorials:

digicampus.uni-augsburg.de

20.10.2017 14:37
Materials Chemistry

Materials Chemistry

Tutorials

Group 1: Wed, 10.00-11.30 h (S-288, starting Nov 8th)

Group 2: Fri, 10.00-11.30 h (S-288, starting Nov 10th)

20.10.2017 14:37

Materials Chemistry

Materials Chemistry

Tutorials (Basic Concepts, General Questions)

Tue, 10.00-11.30 h (OPR, starting Oct 24th)

Thu, 14.00-15.30 h (OPR, starting Oct 19th)
OPR – Offener Physikraum (R-243)

20.10.2017 14:37
Materials Chemistry
Materials Chemistry
Examination
February 2018
90 min
20.10.2017 14:37
The Elements
Materials Chemistry
Edward Mazurs, Graphical Representations of
The Periodic System During 100 Years,
University of Alabama Press, 1974.
8
 Periodic Properties
Materials Chemistry

9
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Periodic Properties
Materials Chemistry

free electron level

LUMO

energy

HOMO

10
E. Riedel, Moderne Anorganische Chemie (de Gruyter).
 Ionisation Energies
Materials Chemistry

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 11

Allgemeine und AnorganischenChemie , 2. Aufl.

Electron Affinities
Materials Chemistry

EAs for divalent ions in parentheses

12
E. Riedel, Moderne Anorganische Chemie (de Gruyter).
 Electronegativity
Materials Chemistry

Absolute Electronegativity
Materials Chemistry

IE
EA

J. Huheey, E. Keiter, R. Keiter, Anorganische Chemie 4. Aufl. 14

R. Pearson, J. Chem. Sci. 2005, 17, 369.
 Absolute Electronegativity
Materials Chemistry

IE
EA

E. Riedel, Moderne Anorganische Chemie (de Gruyter). 15

R. Pearson, J. Chem. Sci. 2005, 17, 369.

Elektronegativity Values
Materials Chemistry

16
J. Huheey, E. Keiter, R. Keiter, Anorganische Chemie 4. Aufl.
 Orbital Profiles
Materials Chemistry

17
J. Huheey, E. Keiter, R. Keiter, Anorganische Chemie 4. Aufl.

Electron Density in Orbitals

Materials Chemistry

1s 2s 3s

2p 3p

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3d 4d
 Ionisation Energies
Materials Chemistry

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 19

Allgemeine und AnorganischenChemie , 2. Aufl.

Periodic Properties
Materials Chemistry

20
20.10.2017 14:37
 Van-Arkel-Ketelaar Triangle
Materials Chemistry

21
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LCAO Model
Materials Chemistry

subtraction antibonding MO

nodal plane

addition

bonding MO

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 22

Allgemeine und Anorganischen Chemie , 2. Aufl.
 LCAO Model
Materials Chemistry

MO
(Molecular Orbital)

AO AO

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 23

Allgemeine und Anorganischen Chemie , 2. Aufl.

LCAO Model
Materials Chemistry

Example: H2
energy

distance / pm
M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 24
Allgemeine und Anorganischen Chemie , 2. Aufl.
 LCAO Model
Materials Chemistry

Example: CH4

energy

25
Website AK Klüfers, LMU, http://www.cup.lmu.de/ac/kluefers

VSEPR Model
Materials Chemistry

linear bent trigonal planar

trigonal pyramidal square planar tetrahedral

trigonal bipyramidal square pyramidal

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 26

Allgemeine und Anorganischen Chemie , 2. Aufl.
octahedral pentag. bipyramidal
 Lattice Energy EL
Materials Chemistry

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 27

Allgemeine und Anorganischen Chemie , 2. Aufl.

Madelung Constants A
Materials Chemistry

Rocksalt

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 29

Allgemeine und Anorganischen Chemie , 2. Aufl.
 Naked and Coordinated Atoms
Materials Chemistry

example: Fe

31
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Metal Ions in a Ligand Field

Materials Chemistry

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 32

Allgemeine und Anorganischen Chemie , 2. Aufl.
 Octahedral Ligand Field
Materials Chemistry

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 33

Allgemeine und Anorganischen Chemie , 2. Aufl.

Square Planar Ligand Field

Materials Chemistry

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 34

Allgemeine und Anorganischen Chemie , 2. Aufl.
 Tetrahedral Ligand Field
Materials Chemistry

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 35

Allgemeine und Anorganischen Chemie , 2. Aufl.

Spectrochemical Rows
Materials Chemistry

J. Huheey, E. Keiter, R. Keiter, 36

Anorganische Chemie 4. Aufl.
20.10.2017 14:37
 Nephelauxetic Rows
Materials Chemistry

J. Huheey, E. Keiter, R. Keiter, 37

Anorganische Chemie 4. Aufl.
20.10.2017 14:37

Spin State of the Metal Ions

Materials Chemistry
energy

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 38

Allgemeine und Anorganischen Chemie, 2. Aufl.
 1st Order Jahn-Teller Distortion
Materials Chemistry

energy

M. Binnewies, M. Jäckel, H. Willner, G. Rayner-Canham, 39

Allgemeine und Anorganischen Chemie, 2. Aufl.

Ruby
Materials Chemistry

B. Henderson and G. Imbusch, 40

Optical spectroscopy of inorganic solids, 2006.
 Electrons Donating Ligands
Materials Chemistry

41
U. Müller, Anorganische Strukturchemie, Teubner, 5. Aufl.

Hydrogen MOs
Materials Chemistry

43
 Brillouin Zones
Materials Chemistry

45
R. Dronskowski, Computational Chemistry of Solids, VCH 2005.

…-H-H-H-H-H-H-…
Materials Chemistry

bonding antibonding

47
R. Dronskowski, Computational Chemistry of Solids, VCH 2005.
 Peierls Distortion
Materials Chemistry

50
R. Dronskowski, Computational Chemistry of Solids, VCH 2005.

…-N-N-N-N-N-N-…
Materials Chemistry

51
R. Dronskowski, Computational Chemistry of Solids, VCH 2005.
 DOS and COOP
Materials Chemistry

52
R. Dronskowski, Computational Chemistry of Solids, VCH 2005.

Atomic Radii
Materials Chemistry

A. F. Holleman, N. Wiberg, E. Wiberg, 53

Lehrbuch der Anorganischen Chemie, 103. Aufl., 2017.
 Covalent Radii
Materials Chemistry

A. F. Holleman, N. Wiberg, E. Wiberg, 54

Lehrbuch der Anorganischen Chemie, 103. Aufl., 2017.

Effective Ionic Radii

Materials Chemistry

55
R. Dronskowski, Computational Chemistry of Solids, VCH 2005.
 Distances between Atoms
Materials Chemistry

56
S. Alvarez, Dalton Trans. 2013, 42, 8617.

Distances between Atoms

Materials Chemistry

57
S. Alvarez, Dalton Trans. 2013, 42, 8617.
 Distances between Atoms
Materials Chemistry

58
S. Alvarez, Dalton Trans. 2013, 42, 8617.

Distances between Atoms

Materials Chemistry

59
S. Alvarez, Dalton Trans. 2013, 42, 8617.
 IonicVdW
vs. VdW
radii radii
Materials Chemistry

60
S. Alvarez, Dalton Trans. 2013, 42, 8617.