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DFTB parameter set for chrisotyle nanotubes
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(c) 2017, Helio A Duarte, Universidade Federal de Minas Gerais 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. ######################################################################### # # # Semi-relativistic, self-consistent charge Slater-Koster tables for # # density-functional based tight-binding (DFTB) for materials science # # simulations." GPQIT, UNIVERSIDADE FEDERAL DE MINAS GERAIS, 2009-2013 # # # # Maicon P. Lourenco (maiconpl01@gmail.com, maicon_pl@yahoo.com.br) # # Augusto F. Oliveira (augustof.chem@gmail.com) # # Helio A. Duarte (duarteh@ufmg.br, helioaduarte@gmail.com) # # # ######################################################################### Required references ------------------- Complete set: [1] J. Frenzel, A. F. Oliveira N. Jardillier, T.Heine & G Seifert "Semi-relativistic, self-consistent charge Slater-Koster tables for density-functional based tight-binding (DFTB) for materials science simulations." TU-Dresden 2004-2009. Mg-O-Si-H: [2] Lourenco, M. P.; de Oliveira, C.; Oliveira, A. F.; Guimarães, L.; Duarte, H. A.; Structural, Electronic, and Mechanical Properties of Single-Walled Chrysotile Nanotube Models. Phys. Chem. C, 2012, 116 (17). DOI: 10.1021/jp301048p Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., Duarte, H. A. & Seifert, G., "Imogolite Nanotubes: Stability, electronic and mechanical properties", Nano, 2007, 1, 362-368. http://dx.doi.org/10.1021/nn700184k Details of the atomic calculations: ----------------------------------- DFT, semi-relativistic, V_xc=Ceperly-Alder, potential super-position, STO basis-functions with 5 values for xi and i=0,1,2,3 (Seifert,Phys.Chem.A,111(26),5609-5613,2007) additional harmonic potential (r/r0)^n0 with n0=2 and r0(H)=1.3, r0(O)=2.7, r0(Mg)=5.1 and r0(Si)=4.2 for s,p functions and r0(Si)=2.1 for d-functions (r0 in atomic units). Repulsive potentials are fitted to work with the following systems: ------------------------------------------------------------------ 1) Mg-O-Si-H (Ref. [2]) Chrysotile nanotubes
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