- Origin: DFT optimized structure
- Dimension: 3
# Adsorption on Cu(111)
Molecule
rotationmodus = angle
rotationangle = 180.0
fixpointtype = atoms
fixpointatoms = 21
structure = .../structure.xyz
End
21
xyz file for dipropylsulfide
C 0.92266 9.38078 9.69462
C 2.28622 8.78954 9.35272
C 2.26436 7.26845 9.34506
C 3.71525 4.87517 9.35453
C 5.07240 4.18774 9.35788
C 4.96594 2.70676 9.70676
H 0.16349 9.06116 8.96251
H 0.95581 10.47847 9.67131
H 2.59069 9.15759 8.34801
H 1.44659 6.88318 8.71180
H 0.58302 9.06817 10.69313
H 3.06450 9.14875 10.04312
H 2.13497 6.87146 10.36338
H 2.99128 4.32624 8.72823
H 5.53460 4.28195 8.35067
H 4.32194 2.18037 8.98401
H 3.30997 4.95146 10.37507
H 5.75562 4.71182 10.04344
H 5.95385 2.22725 9.67275
H 4.54454 2.55497 10.71133
S 3.84746 6.58897 8.73123
11
xyz file for propylthiolate
C 3.26674 8.53590 10.64807
C 3.76813 7.95389 9.32735
C 4.40427 6.58675 9.50263
H 2.79079 9.51166 10.47896
H 2.52260 7.87591 11.11688
H 2.92987 7.86580 8.61233
H 4.08930 8.68051 11.36292
H 4.49586 8.63894 8.85769
H 3.68540 5.84615 9.88096
H 5.26835 6.61965 10.18107
S 5.06398 5.85537 7.93077
11
xyz file for propylthiolate
C 5.17881 2.38116 15.69105
C 5.90081 1.84178 16.92624
C 5.83954 1.98677 14.37614
H 4.13476 2.03518 15.68321
H 5.38487 2.15288 17.84626
H 5.13390 3.48016 15.74446
H 5.94209 0.74302 16.92638
H 6.93467 2.21243 16.97840
H 5.78538 0.90691 14.17518
H 6.89087 2.30653 14.32113
S 4.96420 2.83710 12.98757