• Teach the analysis and evaluation of experimental and computational data obtained in reciprocal space.
• Teach the interpretation of diffraction data and analysis of diffraction datasets.
• Teach the appraisal of the electronic structure of a solid and the concurrent evaluation of the solid’s potential functional properties.
• Teach the comparison of the atomic and electronic structures in bulk and at surfaces and the assessment of how the changes influence reactivity at surfaces.

(LO1) To analyse and evaluate experimental and computational data obtained in reciprocal space.

(LO2) To interpret diffraction data and analyse diffraction datasets.

(LO3) To appraise the electronic structure of a solid, and combine the different aspects in order to evaluate the solid’s potential functional properties.

(LO4) To compare the atomic and electronic structures in bulk and at surfaces and assess how the changes influence reactivity at surfaces.

(S1) Critical thinking – To use knowledge and understanding of the chemistry of a material to rationalise or predict the observed properties of the material

(S2) Problem solving – To use data and information about a material to answer questions about that material’s chemical characteristics and properties

(S3) Numeracy skills – To use mathematics and numeracy to quantitatively solve problems

(S4) Computational skills – To use computers to handle, present and analyse data in reciprocal space

Lectures: 24 lectures, to be complemented by one or more revision lectures at the end of term.

Workshops: 6 x 1 hr formative sessions, supporting the material presented at the lectures and its application for solving problems.
Questions will cover fundamentals, background, practice and more advanced problems.
2 x 3 hr sessions supporting the coursework.

Coursework: A practical analysis of data in reciprocal space followed by evaluation of the data in the correct scientific context. Students will be given the choice to analyse either (a) experimental powder diffraction data (crystalline solids) (b) computed band structure data or (c) experimental low energy electron diffraction data (surfaces). They will produce a report demonstrating their ability to analyse the data and evaluate it to draw relevant conclusions about either crystal structure, electronic structure or surface structure and place this in a wider scientific context. This assessment will include two s essions following completion of the teaching delivery. Sessions will be in person (e.g. in a computer lab) with support provided.

*Lectures: 24 hr
*Workshops: 12 hr

Diffraction in Bulk Solids
1. Point Symmetry Operations, Crystal Systems and Bravais Lattices
2. Crystallographic Point Groups and Development of Space Groups
3. Space Group Applications (and now atoms)
4. Phase transitions: the application of symmetry.
5. Cooperative magnetism and multiferroics (a symmetry-based approach)
6. Reciprocal Space and the fundamentals of X-ray diffraction
7. Practical diffraction: The Phase problem, and its solutions (where are the atoms?)
8. Alternative radiations (neutrons and electrons) and more complex models

Electronic Structure in the Solid State
1. A reminder of some of the principles of quantum mechanics
2. Properties of the free electron in 1D and its quantum description in reciprocal space
3. Quantum mechanics of an electron moving in a 1D periodic potential
4. Expansion of theory from a 1D to a 3D periodic system
5. The band description of electronic states
6. The use of tight-bind ing and density functional theory to calculate the electronic states in a periodic system
7. The motion of electrons and holes in semiconductors
8. The optoelectronic properties of semiconductors and how their response to chemical doping

Surface Chemistry
1. Description of surface structures in terms of termination of bulk crystal structure
2. Surface reconstruction, surface structure and symmetry in the presence of adsorbates
3. Electron, X-ray and He diffraction for surfaces, translating diffraction into surface structure
4. Imaging the surface: introduction to STM and AFM
5. Electronic structure and bonding at surfaces
6. Adsorption and desorption processes: physisorption and chemisorption
7. Surface reactivity