Felippe Colombari^1*, Asdrubal Lozada-Blanco^2*, Weverson Gomes^2*, Jessica Ma^3,4*, Nicholas Kotov^3,4*, André de Moura^2*

1 Brazilian Biorenewables National Laboratory (LNBR), Brazilian Center for Research in Energy and Materials (CNPEM), Giuseppe Máximo Scolfaro, 10.000, Campinas, SP, Brazil, 13083-100.

2 Department of Chemistry, Federal University of São Carlos, Rodovia Washington Luis km 235, São Carlos, SP, Brazil, 13565-905.

3 Department of Chemical Engineering, Biointerfaces Institute, University of Michigan, 2800 Plymouth Road, Ann Arbor, MI, USA, 48109-2800.

4 Center of Complex Particle Systems (COMPASS), University of Michigan, 2800 Plymouth Road, Ann Arbor, MI, USA, 48109-2800.

* Corresponding authors emails: felippe.colombari@lnbr.cnpem.br, aslozada@gmail.com, gomeswr@gmail.com, jqma@umich.edu, kotov@umich.edu, moura@ufscar.br

DOI10.24435/materialscloud:e8-fw [version v1]

Publication date: Feb 19, 2025

How to cite this record

Felippe Colombari, Asdrubal Lozada-Blanco, Weverson Gomes, Jessica Ma, Nicholas Kotov, André de Moura, Chirality measures for nanostructures, Materials Cloud Archive 2025.28 (2025), https://doi.org/10.24435/materialscloud:e8-fw

Description

We survey the different definitions of chirality and the methods that have been devised to compute chirality metrics, with emphasis on the methods that became prevalent in chemistry and materials science, the Hausdorff Chirality Measure (HCM) and the Osipov-Pickup-Dunmur (OPD) index. We also discuss the recently introduced Graph Theoretical Chirality (GTC) index, which is expected to become an alternative to the OPD index. We demonstrate how these different approaches can be applied to systems ranging from a few nanometers to micrometers and above, as long as structural information is available from either computer simulations or experimental data. These recent breakthroughs in the calculation of chirality metrics should pave the way to deepen our understanding of how primary chiral information is translated into secondary chiral properties and how these lead to applications, providing the basis for a theory of chiral nanomaterials.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:a98485f1b765c7ce13a1d11913d4339f	57.1 KiB	README file listing all structure files uploaded
cd31s40c72o48n24h144.xyz MD5md5:322f4b276f2dd3497edcac3d6eae44bb	17.2 KiB	quantum dot structure
chiral_gold_nanoparticle.zip MD5md5:acf2cd3d7858b09d64c945bf2a68a95f	911.7 KiB	Gold nanoparticle Cartesian coordinates: (1) tomographic TEM structure; (2) near field isosurfaces.
Cu1.96S_NP.zip MD5md5:e8c0b0d10384f44013ec734b7d984240	16.6 MiB	Cu1.96S nanoparticle Cartesian coordinates
biphenyl_dimer.zip MD5md5:51e8c6abfa15fa20921f3bdb8cec4af2	43.0 MiB	electronic structure input and output files for the biphenyl dimers
biphenyl_rotation.zip MD5md5:0c111c40274e8db9a3629ab041ba4a96	1.1 GiB	Cartesian coodinates of a biphenyl molecule along the reaction coordinate for the dihedral rotation

License

Files and data are licensed under the terms of the following license: Materials Cloud non-exclusive license to distribute v1.0.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

chirality measures toplogical metrics chiral nanomaterials