Gallery of BALSAC (and other) pictures

by K. Hermann, Theory Department, Fritz-Haber-Institut, Berlin

Photo (3K)

BALSAC picture of the month

1000 words

Bulk structures

  1. MgO bulk lattice
  2. ZnO (wurtzite) bulk lattice
  3. Cu2O bulk lattice
  4. WO3 (pseudo-cubic structure) bulk lattice
  5. ZrO2 (fluorite structure) bulk lattice
  6. Fe3O4 (magnetite) bulk lattice
  7. MoO3 bulk lattice
  8. VO (rocksalt structure) bulk lattice
  9. VO2 (rutile structure) bulk lattice
  10. V2O3 (corundum structure) bulk lattice
  11. V2O5 bulk lattice
  12. V3O5 (monoclinic) bulk lattice
  13. V6O13 (monoclinic) bulk lattice
  14. FeTiO3 (ilmenite) bulk lattice
  15. SrTiO3 (perovskite) bulk lattice
  16. YBa2Cu3O7 high Tc superconductor lattice
  17. (CH3Li)4 crystal : bcc building unit
  18. (001) oriented sheet of a malonic acid crystal

Surfaces

  1. Different surfaces (netplanes) of the fcc lattice
  2. Different surfaces (netplanes) of the NiO (NaCl) lattice
  3. Pd(113): (111)/(001) stepped surface
  4. Si(100) unreconstructed surface
  5. Si(100)-(2x1) symmetric dimer reconstruction
  6. Si(100)-(4x2) asymmetric dimer reconstruction
  7. Si(111) 7x7 reconstructed surface
  8. GaAs (110) surface, ideal and reconstructed
  9. ZnO(10-10)|(110) wurtzite surface
  10. ZnO(0001)|(111) wurtzite surface
  11. ZnO(11-20)|(120) wurtzite surface
  12. ZnO(000-1)|(-1-1-1) wurtzite surface
  13. Cr2O3(0001)|(111) surface: ideal bulk termination
  14. Cr2O3(0001)|(111) surface: experimental (1x1) structure
  15. V2O5 bulk layer, measured vs. model
  16. Vanadium pyrophosphate (VO)2P2O7 lattice (010) surface
  17. CoSi2(110) surface
  18. TiO2(100) rutile surface
  19. TiO2(110) rutile surface
  20. SrTiO3(100) perovskite surface
  21. SrTiO3(111) perovskite surface
  22. SrTiO3(100) surface from NIST SSD database (see below)
  23. Spherical fcc tip : facetting

Adsorbates

  1. Missing row reconstruction: Cu(100)+(2x1)MR-Li
  2. Missing row reconstruction: Cu(100)+(2x1/2)MR-Na
  3. Missing row reconstruction: Cu(100)+(2x2)MR-K
  4. Al(111)+Na adsorbate system
  5. Ni(110)+CO adsorbate system
  6. Ni(111)+PFx adsorbate sites
  7. Ni(111)+C2H4+C2H2 acetylene dehydrogenation
  8. Ethylene dehydrogenation on Ni(111) (snapshots)
  9. Ethylene dehydrogenation on Ni(111) (video)
    (animation with A. Hetey)
  10. Ethylene dehydrogenation on Ni(111) (video, not by BALSAC)
  11. CO oxidation on Ru(111) (video)
    (animation with A. Hetey, coordinates provided by C. Stampfl)
  12. Cu(111)+C2H2 adsorbate system
  13. Cu(111)+C2H2/C2H4 adsorbate sites
  14. Ag(110)+C2H2O adsorbate system
  15. Cu(111)+OCH3/OH adsorbate sites
  16. Cu(111)+OCH3 adsorbate system
  17. Cu(110)+NHx+H2O+O adsorbate reactions
  18. Pd(111)+(3x3)-C6H6+2CO adsorbate system
  19. Cu(111)+(4x4)-C60 adsorbate system
  20. Cu(111)-allylbenzene (C9H10) adsorbate system
  21. Cu(111)-trans-methylstyrene (C9H10) adsorbate system
  22. Cu(111)-alpha-methylstyrene (C9H10) adsorbate system

Phonons at surfaces

  1. fcc(100) surface: Rayleigh phonon (amplitudes x 10)
  2. fcc(100) surface: GX longitudinal phonon (amplitudes x 10)
  3. fcc(100) surface: GX transverse phonon (amplitudes x 10)
  4. fcc(111) surface: GK Raleigh phonon (amplitudes x 10)
  5. fcc(221) surface: GX transverse phonon (amplitudes x 10)
  6. fcc(221) surface: GX Raleigh phonon I (amplitudes x 10)
  7. fcc(221) surface: GX Raleigh phonon II (amplitudes x 10)
  8. fcc(221) surface: GY Raleigh phonon I (amplitudes x 10)
  9. fcc(221) surface: GY Raleigh phonon II (amplitudes x 10)
  10. fcc(511) surface: GD transverse phonon I (amplitudes x 10)
  11. fcc(511) surface: GD transverse phonon II (amplitudes x 10)
  12. fcc(511) surface: GX transverse phonon (amplitudes x 10)
  13. fcc(511) surface: GX Raleigh phonon (amplitudes x 10)

Pictures from the NIST Surface Structure Database (SSD)

  1. Figs. 1 - 166

Adsorbate orbitals (not by BALSAC)

  1. O2 molecular orbitals
  2. CO molecular orbitals
  3. CO-metal binding scheme (Blyholder)
  4. C2H2 (linear vs. bent) HOMO's, LUMO's

Clusters (real and fictitious)

  1. C60 Buckminster ball
  2. Sodalite (zeolite) cage
  3. Faujasite (zeolite) elementary cell
  4. Keggin unit (PW12O40) inside Faujasite cage
  5. Ti8C12 cluster
  6. Compact clusters: C60, C24, C12

Educational

  1. fcc lattice built of four sc lattices
  2. bcc lattice built of two sc lattices
  3. Diamond lattice built of two fcc lattices
  4. Diamond lattice (stereo view)
  5. Diamond lattice: different stacking
  6. Graphite lattice: origin dependent symmetries
  7. Carbon nanotube: view along axis of (10,0) tube
  8. Carbon nanotube: view along axis of (10,1) tube
  9. Carbon nanotube: view along axis of (10,2) tube
  10. Steps and kinks at a fcc surface
  11. Facet edge (711)/(501) a fcc surface
  12. fcc(111) islands: compact vs. fractal
  13. fcc(811) surface: alternating terraces
  14. fcc(5 6 11) surface: kinked (-111/001/111), stepped (011/112)
  15. Phase transition bcc to fcc (Baine)
  16. fcc(110) lattice: missing row reconstruction
  17. NaCl crystal: polar vs. non-polar surfaces
  18. CsCl crystal: polar vs. non-polar surfaces
  19. TiO2(110) (rutile): mixed polar, non-polar surfaces
  20. VO (rocksalt structure): coordination polyhedra
  21. MgO(105) surface (stepped): (100) steps + (001) terraces
  22. MgO(334) surface (stepped): (001) steps + (111) terraces
  23. MgO(139) surface (kinked): (011)/(111) kinks + (001) terraces
  24. MgO(9 11 15) surface (kinked): (001)/(-111) kinks + (111) terraces
  25. Superlattices: fcc(111) surface with top layer rotation (4 deg)
  26. AlCuFe quasicrystal surface with step: normal view
    (atom coordinates provided by F. Shi and M. A. Van Hove)
  27. AlCuFe quasicrystal surface layers: parallel view
    (atom coordinates provided by F. Shi and M. A. Van Hove)

Balsac basics

  1. Minkowski reduction : basic idea
  2. Minkowski reduction illustrated (stepped fcc surface)
  3. BALSAC view definitions

Fun

  1. Hallucination: Pd(113)
  2. Work in progress
  3. Xmas greetings
  4. This is the end

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