High pressure studies on molecular crystals

description:
The investigation of structural properties of molecular crystals under high pressure (up to 30GPa) reveals the role of intermolecular interactions in the formation of the crystal structure. These interactions are studied by X-ray diffraction and ab-initio theoretical methods.

Inner part of a diamond high pressure cell. The high pressure is generated by pressing two diamonds against a metallic gasket. High pressures up to 100GPa are generated within the sample chamber.

Colour change of anthracene (C14H10) as a function of pressure. The colour change results from a reduction of the electronic band-gap due to applied pressure (M. Oehzelt, R. Resel, A. Nakayama, K.Shimizu, Tsukuba, March 2001).

special equipment:
diamond high pressure cell (Merill-Basset type) & preparation tools

co-workers:
Andreas Aichholzer
Georg Heimel
Martin Oehzelt
Roland Resel, project director

co-operations:
Michael Winokur, University of Wisconsin, Madison
Atsuko Nakayama, AIST, Tsukuba
Felix Porsch, beamline F3, HASYLAB, Hamburg
Manfred Kriechbaum, Austrian Academy of Science Graz
Claudia Ambrosch-Draxl, University Graz
Katsuya Shimizu, Osaka University
Michael Hanfland, ESRF Grenoble
Raffaele G. Della Valle, University Bologna

financial support:
Austrian Science Foundation, project no. P14237-PHY; (7/00 – 6/03)
Deutsches Elektronen Synchotron Hamburg, project no.: I-00-005 EC (5/00 – 12/01)
Deutsches Elektronen Synchotron Hamburg, project no.: II-02-068 EC (1/03 – 12/05)
Sincrotrone ELETTRA Trieste, project no.: 2000237 (1/01-6/01)

publications:

S. Guha, W. Graupner, R. Resel, M. Chandrasekhar, H. R. Chandrasekhar, G. Leising,
Structural properties of hexaphenyl powder under high pressure
Mat. Res. Soc. Symp. Proc., vol.488, p.867-72 (1998)
(Material Reseach Society - Fall Meeting, Symposium J: Electrical, Optical, and Magnetic Properties of Organic Solid-State Materials IV, Boston, Massachusetts, USA,
1-5 December 1997)

L. Rossi, W. Graupner, R. Resel, F. Meghdadi, G. Leising, F. Sannicolo, T. Benincori, G. Lanzani, R. Tubino,
Pressure dependence of photoluminescence of oligothiophenes
Mat. Res. Soc. Symp. Proc., vol.488, p.897-902 (1998)
(Materials Research Society - Fall Meeting, Symposium J: Electrical, Optical, and Magnetic
Properties of Organic Solid State Materials IV, 1-5 December 1997, Boston,
Massachusetts, USA)

S. Guha, W. Graupner, R. Resel, M. Chandrasekhar, H. R. Chandrasekhar, R. Glaser, G. Leising,
Planarity of para-hexaphenyl
Phys. Rev. Lett., vol.82, no.18, p.3625-8 (1999)

S. Guha, W. Graupner, R. Resel, M. Chandrasekhar, H. R. Chandrasekhar, R. Glaser,
G. Leising,
High pressure studies on the planarity of para-hexaphenyl
Synthetic Metals vol.101, no.1-3, p.180-1 (1999)
(International Conference on Science and Technology of Synthetic Metals, Montpellier,
France, 12-18 July 1998)

C. Ambrosch-Draxl, P. Puschnig, R. Resel, G. Leising,
Electronic properties of PPP - oligomers investigated from first principles
Synthetic Metals vol.101, p.673-4 (1999)
(International Conference on Science and Technology of Synthetic Metals, Montpellier,
France, 12-18 July 1998)

P. Puschnig, C. Ambrosch-Draxl, R. Resel, G. Leising,
Calculated optical properties of PPP - oligomers
Synthetic Metals vol.101, p.671-2 (1999)
(International Conference on Science and Technology of Synthetic Metals, Montpellier, France, 12-18 July 1998)

P. Puschnig, C. Ambrosch - Draxl, G. Heimel, E. Zojer, R. Resel, G. Leising, M. Kriechbaum,
W. Graupner,
Pressure studies on the structure - property relation in biphenyl
Synthetic Metals, vol.116, p.327- 331 (2001)
(4th International Topical Conference on Optical Probes of Conjugated Polymers and
Photonic Crystals, 15-19 February 2000, Salt Lake City, USA)

S. Guha, W. Graupner, R. Resel, M. Chandrasekhar, H. R. Chandrasekhar, R. Glaser, G. Leising,
Tuning intermolecular interactions: a study of the structural and vibrational properties of p-hexaphenyl under pressure
J. Phys. Chem. A, vol.105, p. 6203-11 (2001)

G. Heimel, E. Zojer, R. Resel, K. Weinmeier, P. Puschnig, C. Ambrosch-Draxl,
Structural properties of conjugated molecular crystals under high pressure
Proc. Mat. Res. Symp. Soc. vol.665, p.C5.8.1-6 (2001)
(Materials Research Society - Spring Meeting, Symposium C: Electronic, Optical and
Optoelectronic Polymers and Oligomers, 16-20 April 2001, San Francisco, California, USA)

K. Weinmeier, P. Puschnig, C. Ambrosch-Draxl, G. Heimel, E. Zojer, R. Resel,
High pressure studies of polyaromatic molecular crystals: optical and electronic
properties from first principles
Proc. Mat. Res. Symp. Soc. vol.665, p.C8.20.1-6 (2001)
(Materials Research Society - Spring Meeting, Symposium C: Electronic, Optical and
Optoelectronic Polymers and Oligomers, 16-20 April 2001, San Francisco, California, USA)

M. Oehzelt, K. Weinmeier, G. Heimel, P. Puschnig, R. Resel, C. Ambrosch-Draxl, F . Porsch,
A. Nakayama
Structural properties of anthracene under high pressure
High Pressure Research, vol.22, p. 343-7 (2002)
(European High Pressure Research Group Meeting 39, EHPRG39, 16-19 September 2001,
Santander, Spain)

P. Puschnig, K. Weinmeier, G. Heimel, R. Resel, C. Ambrosch-Draxl,
High pressure studies on the optical and electronic properties of crystalline conjugated
molecules
High Pressure Research, vol. 22, p. 105-9 (2002)
(European High Pressure Research Group Meeting 39, EHPRG39, 16-19 September 2001,
Santander, Spain)

K. Hummer, P. Puschnig, C. Ambrosch-Draxl, M. Oehzelt, G. Heimel, R. Resel,
Calculated optical absorption of anthracene under high pressure
Synthetic Metals, (2003) vol. 137, p.935-6 (2003)
(International Conference on Science and Technology of Synthetic Metals, 29 June – 5 July
2002, Shanghai, China)

M. Oehzelt, R. Resel, K. Hummer, P. Puschnig, C. Ambrosch-Draxl, A. Nakayama,
X-ray diffraction study of anthracene under high pressure
Synthetic Metals, vol. 137, p.913-4 (2003)
(International Conference on Science and Technology of Synthetic Metals, 29 June – 5 July
2002, Shanghai, China)

M. Oehzelt, R. Resel, A. Nakayama,
High pressure structural properties of anthracene up to 10GPa
Phys. Rev. B, vol.66, no.17, p. 174104-1 - 5 (2002)

G. Heimel, M. Oehzelt, R. Resel, P. Puschnig, K. Hummer, C. Ambrosch-Draxl,
B. Koppelhuber-Bitschnau, F. Porsch
High pressure studies on the packing forces and intermolecular interaction
in polyphenyles
Proc. Mat. Res. Symp. Soc. vol. 771 p.7.22.1 - 6 (2003)
(Materials Research Society - Spring Meeting, Symposium L: Organic and Polymeric
Materials and Devices, 21-26 April 2003, San Francisco, California, USA)

M. Oehzelt, G. Heimel, R. Resel, K. Hummer, P.Puschnig, C. Ambrosch-Draxl, A. Nakayama
The crystal structure of anthracene up to 22 GPa: a x-ray diffraction study
Proc. Mat. Res. Symp. Soc., vol. 771 p.7.11.1 - 6 (2003)
(Materials Research Society - Spring Meeting, Symposium L: Organic and Polymeric
Materials and Devices, 21-26 April 2003, San Francisco, California, USA)

P. Puschnig, K. Hummer, C. Ambrosch-Draxl, G. Heimel, M. Oehzelt, R. Resel,
Electronic, optical and structural properties of oligophenylene molecular crystals under
high pressure: an ab-initio investigation
Physical Review B, vol. 67, p. 235321-1 – 7 (2003)

G. Heimel, P. Puschnig, M. Oehzelt, K. Hummer, B. Koppelhuber-Bitschnau, F. Porsch, C. Ambrosch-Draxl, R. Resel,
Chain – length - dependent intermolecular packing in polyphenyles:
a high pressure study
Journal of Physics: Condensed Matter, vol. 15, p. 3375-3389 (2003)

M. Oehzelt, G. Heimel, R. Resel, P.Puschnig, K. Hummer, C. Ambrosch-Draxl, K. Takemura,
A. Nakayama
High pressure x-ray study on anthracene
The Jounal of Chemical Physics, vol. 119, no. 2, p. 1078 – 84 (2003). R. Resel, M. Oehzelt, K. Shimizu, A. Nakayama, K. Takemura,
On the phase-transition in anthracene induced by high pressure
Solid State Communications, vol. 129 p. 103 – 6 (2004)

M. Oehzelt, G. Heimel, A. Aichholzer, P. Puschnig, K. Hummer, C. Ambrosch-Draxl,
M. Hanfland, F. Porsch, A. Nakayama, R. Resel
The crystal structure of aromatic molecules under high pressure
Material Structure, vol. 11, no.1a, p.45-6 (2004)
(IX. European Powder Diffraction Conference (EPDIC-IX), 2-5 September 2004, Prague,
Czech Republic)

G. Heimel, K. Hummer, C. Ambrosch-Draxl, W. Chunwachirasiri, M. J. Winokur,
M. Hanfland, M. Oehzelt, A. Aichholzer, R. Resel,
Phase transition and electronic properties of fluorene: a joint experimental and
theoretical high pressure study
Phys. Rev. B, vol. 73, p.024109 (2006)

M. Oehzelt, A. Aichholzer, R. Resel, G. Heimel, E. Venuti, R. G. Della Valle,
The crystal structure of oligoacenes under high pressure
in preparation supplement information

• anthracene ADXD
• lattice constants oligoacene experimental
• lattice constants oligoacene theoretcial calculations
• orientational angles oligoacene theoretcial calculations