Welcome to sp2graph documentation!¶
The goal of sp2graph project is to provide tools for analyzing the bond-order of sp2-hybridized carbon nanostructures. This is particular interesting for the interpretation of recent experiments performed with scanning probe microscopy on graphene-based nanostructures synthesized on metallic surfaces.
sp2graph was initiated by Pedro Brandimarte and Thomas Frederiksen at DIPC in June 2018.
The latest release can obtained here and the development version through:
git clone https://github.com/dipc-cc/sp2graph.git
Objectives¶
Given the xyz geometry of a planar carbon-based structure (sp2-hybridized), sp2graph aims to provide:
- all possible Kekulé representations
- the most stable Clar structure according to Clar’s π-sextet theory
- allow for user defined initial constrains, by imposing:
- single or double bonds at specified connections
- radicals at specific sites
- estimation of the most stable Kekulé structure through simple nearest-neighbor tight-binding model
Contributions, issues and bugs¶
Contributions are highly appreciated!
If you find any bugs please form a bug report/issue.
If you have a fix please consider adding a pull request.
Funding¶
Financial support from Spanish AEI (FIS2017-83780-P “GRANAS”) is acknowledged.