Pyridine

• Origin: DFT optimized structure
• Dimension: 3

Input File Settings

# Adsorption on Cu(111)
Molecule
    rotationmodus = angle
    rotationangle = 4.0
    fixpointtype = atoms
    fixpointatoms = 1
    structure = .../structure.xyz
End

Coordinate File, Cu(111), 44° tilted structure

11
xyz file for pyridine
N   6.29357   6.02642    8.42824
C   7.43949   5.53364    8.95227
C   7.45754   4.55838    9.94549
C   6.24499   4.07395   10.43689
C   5.05858   4.62236    9.94926
C   5.12504   5.59566    8.95637
H   6.22516   3.28470   11.19206
H   8.36942   5.93498    8.53437
H   8.41447   4.17565   10.30539
H   4.08392   4.29174   10.31264
H   4.21642   6.04634    8.54133

Coordinate File, Cu(111), upright structure

11
xyz file for pyridine
N   6.28358   6.56065    8.45355
C   6.25263   7.72424    9.13811
C   6.23112   7.77781   10.52736
C   6.24195   6.58463   11.25023
C   6.27507   5.37951   10.54820
C   6.29524   5.40861    9.15778
H   6.22511   6.59391   12.34275
H   6.24512   8.63611    8.52875
H   6.20608   8.74862   11.02618
H   6.28509   4.41787   11.06492
H   6.32100   4.48683    8.56448