Skip to content

DFTB parameter set for calculating Zn bulk, ZnO bulk, ZnO surfaces and ZnO with organic molecules

License

Notifications You must be signed in to change notification settings

dftbparams/znorg

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

1 Commit
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

(c) 2017, Thomas Frauenheim, Universität Bremen
All rights reserved

This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
International License. To view a copy of this license, consult the LICENSE file
or visit http://creativecommons.org/licenses/by-sa/4.0/ .

NOTE: The rights holder(s) for this work explicitly require that the attribution
conditions of this license are enforced. Use in part or in whole of this data is
permitted only under the condition that the scientific background of the
Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
required references are specified in this file and must be included in resulting works.


Description
===========

The set has been developed for simulating Zn interactions with H,C,N,O, S
and Zn in both solid state and molecular environments. The parameters have
been tested for bulk solids (hcp-Zn, zb-ZnS and w-ZnO), ZnO surfaces (clean
and with small adsorbates), ZnO nanostructures and Zn-containing molecular
complexes [JCTC09].

The parameters have showed good results in comparison with DFT methods. Bond
length accuracies have been found better than 0.1 Å and bond angles better
than 10°. Binding energies have been consistently overestimated
(~0.5eV/bond). This parametrization has also furnished reliable electronic
band structures for ZnO, including reasonable descriptions for the
conduction band and band gap of ~4.1 eV.

More details about this parametrization can be found in [JCTC09].


Required references
-------------------

[JCTC09] Moreira, N. H., Dolgonos, G., Aradi, B., da Rosa, A.L. and
Frauenheim Th. J. Chem. Theory and Comput., 5(3),  605-614 (2009).

About

DFTB parameter set for calculating Zn bulk, ZnO bulk, ZnO surfaces and ZnO with organic molecules

Resources

License

Stars

Watchers

Forks

Packages

No packages published