########################################################################
#                                                                      #
# Semi-relativistic, self-consistent  charge Slater-Koster tables for  #
# density-functional based tight-binding (DFTB) for materials science  #
# simulations." TU-Dresden                              (c) 2004-2009  #
#                                                                      # 
#          Johannes Frenzel    (johannes.frenzel@chemie.tu-dresden.de) #
#          Augusto F. Oliveira               (augustof.chem@gmail.com) #
#          Nicolas  Jardillier                  (jardillier@gmail.com) #
#          Thomas Heine            (thomas.heine@chemie.tu-dresden.de) #
#          Gotthard Seifert    (gotthard.seifert@chemie.tu-dresden.de) #
#                                                                      #
########################################################################

To be cited the following the citation:
--------------------------------------

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


Authors:
--------

JF:        All interactions not listed in "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).

Available Elemts (Z):
---------------------
    1  5  6  7  8 11 13 14 15 16 20 22 24 29 39 40 56
  1  x  x  x  x  x  x  x  x  x  x  x  x  x  x        x
  5  x  x  x  x  x
  6  x  x  x  x  x     x  x  x        x  x           x
  7  x  x  x  x  x     x  x  x        x
  8  x  x  x  x  x  x  x  x  x  x  x  x  x  x  x  x  x
 11  x           x  x  x  x                 x
 13  x     x  x  x  x  x  x  x  x  x        x
 14  x     x  x  x  x  x  x  x     x        x
 15  x     x  x  x     x  x  x        x              x
 16  x           x     x        x
 20  x           x     x  x        x
 22  x     x  x  x           x        x              x
 24  x     x     x                       x
 29  x           x  x  x  x                 x
 39              x                             x  x
 40              x                             x  x
 56  x     x     x           x        x              x


Repulsive potentials are fitted to work with the following systems: 
------------------------------------------------------------------

1)  Ba-Ti-P-O-C-H  (unpublished)
       phosphonic acids @ BaTiO surfaces

2)  Ti-P-O-C-H  (Ref. [5])
       phosphonic acids @ TiO surfaces

3)  Ca-Si-O-H   (unpublished)
       cement, lime bulk and clusters           

4)  Ti-P-O-N-C-H  (unpublished)
       DNA@TiO2 tubes           

5)  O-N-C-B-H  (unpublished)
       BN, B-O-C-H frameworks           

6)  Al-O-H  (Ref [2])
      alumina (bulk, surface), gibbsite (bulk, surfaces, clusters)           

7)  Al-Si-O-H (Ref. [3])
      Imogilite nanotubes             

8)  Al-P-O-C-H (Ref. [4])
      phosphonic and ethylphosphonic acid @ aluminum oxide surfaces

9)  Al-O-C-H  (unpublished)
      Al-MIL

10) Cr-O-C-H  (unpublished)
      Cr-MIL

11) Si-P-N-O-C-H  (unpublished)

12) Cu-Si-Al-Na-O-H  (PhD Thesis NJ)
       made to work for Zeolites
