12 February, 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 Systreng 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.