########################################################################
#                                                                      #
# Semi-relativistic, self-consistent  charge Slater-Koster tables for  #
# density-functional based tight-binding (DFTB) for materials science  #
# simulations." TU-Dresden                              (c) 2004-2010  #
#                                                                      # 
# version: 1.00.04                                                     # 
#                                                                      # 
#          Johannes Frenzel    ([email protected]) #
#          Augusto F. Oliveira               ([email protected]) #
#          Nicolas  Jardillier                  ([email protected]) #
#          Thomas Heine            ([email protected]) #
#          Gotthard Seifert    ([email protected]) #
#                                                                      #
########################################################################

(c) 2016, Gotthard Seifert, Technische Universität Dresden
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.


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.

Al-O-H: 
[2]
   Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. & Seifert, G.
   "Structural and electronic properties of bulk gibbsite and gibbsite,
   surfaces", Zeitschrift für anorganische und allgemeine Chemie, 631, 
   2005, 1267-1271            
   http://dx.doi.org/10.1002/zaac.200500051

Al-Si-O-H: 
[3]
   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

Al-O-P-C-H:
[4]
   Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., Seifert, G.
   & Duarte, H. A., "Adsorption of phosphonic and ethylphosphonic acid on 
   aluminum oxide surfaces", Surface Science, 2008, 602, 1347-1359
   http://dx.doi.org/10.1016/j.susc.2008.01.035

Al-O-P-C-H:
[5] Luschtinetz, R., Frenzel, J., Milek, T., & Seifert, G.,
    "Adsorption of phosphonic acid at the TiO2 anatase (101)
     and rutile (110) surface",  J. Phys. Chem. C, 2009, 113, 5730-5740.
    http://dx.doi.org/10.1021/jp8110343

Ti-P-O-N-C-H:
[6] Enyashin, A., Frenzel, J., Gemming, S. and Seifert, G.,
    "Adsorption of nucleotides on the rutile (110) surfac", Int. J. Mat. Res.
    accepted 2009 Dez.

Cu-Si-Al-Na-O-H:
[2,3,7]       

Cu-Si, Cu-O, Cu-H, Cu-Na, Na-H, Na-Si, Na-O 
[7] N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006
    online:http://nicolas.jardillier.free.fr


Authors:
--------

JF:        All interactions not listed in "contributing authors".


contributing authors:

AFO:       (P-Al, P-O, P-C, P-H) 
           made to work for phosphonic acids 

NJ:        (Cu-Si, Cu-O, Cu-H, Cu-Na, Na-H, Na-Si, Na-O)  
           made to work for Zeolites


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(C,O,N)=2.7, r0(P)=3.8, r0(Al)=4.8 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: 
------------------------------------------------------------------

P1)  Al-O-H          (Ref [2])      alumina (bulk, surface), gibbsite (bulk,
                                     surfaces, clusters)
P2)  Al-Si-O-H       (Ref. [3])     imogilite nanotubes
P3)  Al-P-O-C-H      (Ref. [4])     phosphonic and ethylphosphonic acid @
                                     aluminum oxide surfaces
P4)  Cu-Si-Al-Na-O-H (Ref. [2,3,7]) zeolites
P5)  Ti-P-O-C-H      (Ref. [5])     phosphonic acids @ TiO surfaces
P6)  Ti-P-O-N-C-H    (Ref.[6])      DNA@TiO2 tubes

U4)  O-N-C-B-H       (unpub.)        BN, B-O-C-H frameworks
U5)  Al-O-C-H        (unpubl.)       Al-MIL
U7)  N-P-Si-O-C-H    (unpub.)