School on Topological Crystal Chemistry

School on Topological Crystal Chemistry

2/12/2014

Nets, Tilings, Topological Crystal Chemistry and Designed Synthesis of Porous Materials

 

16th-20th February 2014

Instructors Charlotte Bonneau and Michael O’Keeffe

 

To Register Contact: Rasha Abdul Halim  rasha.abdulhalim@kaust.edu.sa 

 

Agenda:  https://www.dropbox.com/s/garqotldodnytrw/Topos_School_Agenda_13_Feb_2014.docx

Syllabus:  https://www.dropbox.com/s/2ij6jpu6gmyby66/SchoolSyllabus.docx

Practical Instructions:​https://www.dropbox.com/s/mv66ycgnjaae7r2/Practicals_instructions.pdf

Problem Sets: https://www.dropbox.com/s/256bfd82bgn3kgo/CB_practicals_20140211.zip

 

The study of topology is important for describing the structures and determining the properties of porous materials, such as zeolites and metal–organic frameworks. Such approaches can also be helpful in the designed synthesis of new materials. The school will focus on the theory of topology and the use of computer programs to aid in the analysis of structures.


 

Topics

Crystal structures and their description as nets

            Some important inorganic structure types, metal-organic frameworks, zeolites.

Introduction to graph theory

Cycles; sums; rings; strong rings; trees; cyclomatic number; planar graphs; polyhedra as graphs.

Periodic graphs and nets

Crystal structures as nets; embedability and sphere packings; quotient graphs; minimal nets; regular and semiregular nets; point and vertex symbols.

Periodic tilings and nets

Natural tilings of nets; signatures; duals; self-dual tilings and their nets; transitivity.

The RCSR database

Symbols for nets; searching the RCSR database.

Using Systre

.

n

g 3dt

Delaney symbols; TILING input; visualization of net and tiling; manipulating tiles; exporting graphics.

Using TOPOS

Topological analysis, generating 3dt and Systre input

Deconstructing crystal structures:

MOFs, COFs, ZIFs and coordination polymers; zeolites; structure building units and points of extension.

Periodic surfaces

Nets as periodic surfaces; genus; curvature; minimal surfaces; surfaces in chemistry (mesoporous materials, etc.).

Porous materials

Zeolites; zeolite-like oxide materials; MOFs, COFs and ZIFs

 

Note: The demonstrations will use the free programs Systre, 3dt and TOPOS. The first two work on any modern platform, but TOPOS is restricted to Windows or a Windows emulator. A version ported to Mac and Linux OS is currently in being tested. Instructions regarding the demonstrations will be sent out shortly. Participants should have a portable computer (laptop) for full participation in the demonstrations.