Structural Properties of Anthracene Under High Pressure

Oehzelt, Martin; Weinmeier, Kerstin; Heimel, Georg; Puschnig, Peter; Resel, Roland; Ambrosch‐Draxl, Claudia; Porsch, F.; Nakayama, Atsuko

doi:10.1080/08957950212776

Cited by 10 publications

(8 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Anthracenea polycyclic aromatic hydrocarbon and one of the most extensively studied organic molecular crystalscan be considered a prototype for this class of crystals. The interest in anthracene was stimulated mainly by its attractive electronic and optical properties and by advances in its purification and crystal growth. − Pressure effects on the crystal and electronic structures of anthracene have attracted considerable attention in the past. − Despite extensive studies, results reported from different laboratories have varied significantly. For example, some changes in vibrational and electronic spectra were observed at pressures around (1−2) GPa.…”

Section: Introductionmentioning

confidence: 99%

“…[1][2][3] Pressure effects on the crystal and electronic structures of anthracene have attracted considerable attention in the past. [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] Despite extensive studies, results reported from different laboratories have varied significantly. For example, some changes in vibrational and electronic spectra were observed at pressures around (1-2) GPa.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

High-Pressure Effects on the Electronic Structure of Anthracene Single Crystals: Role of Nonhydrostaticity

et al. 2009

View full text Add to dashboard Cite

Optical spectroscopy methods were used to examine the effect of nonhydrostaticity on the electronic structure of anthracene single crystals compressed statically to 9 GPa. Two pressure-transmitting media, nitrogen (hydrostatic) and water (nonhydrostatic above approximately 5.5 GPa), were utilized. It was found that nonhydrostatic compression generates several new features both in the absorption and fluorescence spectra: (i) formation of new absorption and fluorescence bands, (ii) deviations in pressure shift of fluorescence peaks, (iii) extensive broadening of vibrational peaks, and (iv) irreversible changes in the spectra shape upon pressure unloading. Furthermore, the time-resolved fluorescence decay curves measured at the wavelength corresponding to the new fluorescence band show clear initial increase. These new features are accompanied by inhomogeneous color changes and macroscopic lines on the (001) plane of the crystal. All of the changes are discussed and correlated with microscopic transformations in the crystal. It is demonstrated that nonhydrostatic compression in anthracene crystal introduces inelastic changes in the form of dislocations along [110] and [110] directions. These dislocations lead to the development of dimeric structures and, consequently, to various changes in the electronic response of the compressed anthracene crystal.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

High-Pressure Effects on the Electronic Structure of Anthracene Single Crystals: Role of Nonhydrostaticity

et al. 2009

View full text Add to dashboard Cite

show abstract

“…Anthracene was chosen for these studies because it represents a large class of polycyclic hydrocarbons that have served as models for organic molecular crystals. Although the electronic – and crystal – structures of anthracene have been studied to some extent under static high pressures, there are only a few studies under shock-wave loading. – …”

Section: Introductionmentioning

confidence: 99%

“…Anthracene was chosen for these studies because it represents a large class of polycyclic hydrocarbons that have served as models for organic molecular crystals. Although the electronic [2][3][4][5][6][7][8][9][10][11][12] and crystal [13][14][15][16] structures of anthracene have been studied to some extent under static high pressures, there are only a few studies under shock-wave loading. [17][18][19] The electronic structure of anthracene is very sensitive to compression, [4][5][6][7]9 exhibiting significant changes in the fluorescence spectra above ∼1 GPa.…”

Section: Introductionmentioning

confidence: 99%

Time-Resolved Electronic Spectroscopy To Examine Shock-Wave-Induced Changes in Anthracene Single Crystals

2008

View full text Add to dashboard Cite

Shock-wave-induced electronic structure changes in anthracene single crystals were examined using timeresolved absorption and fluorescence spectroscopy. Crystals were subjected to stepwise loading normal to the (001) crystallographic plane to peak stresses between 2.5 and 6.0 GPa. Absorption experiments revealed (i) a monotonic shift of the absorption edge of the singlet state toward lower energies (red shift) and (ii) formation of a new band on the lower energy side of the red-shifted absorption edge. Furthermore, laser excitation to the new absorption band produced fluorescence with excimer-like characteristics. The combined absorption and fluorescence results indicate the formation of new electronic states as a consequence of shockwave compression and the resulting plastic deformation. The new states are attributed to dimer-type defects formed in shocked anthracene crystals.

show abstract

“…The change in molecular packing in crystals is discussed in terms of angles θ, χ and δ. There are ab initio calculations based on density functional theory [19][20][21][22] carried out for anthracene as a function of pressure using the full-potential linearized augmented plane wave formalism as implemented in the WIEN97 code [24]. These calculations report the internal geometry that has been optimized for the [20,21] reported isothermal bulk-moduli, electronic band structures and dielectric tensors as a function of the unit cell volume.…”

mentioning

confidence: 99%

Pressure dependence of crystal structure and molecular packing in anthracene

Murugan

Jha

2009

Molecular Physics

View full text Add to dashboard Cite

Anthracene molecular crystal has been investigated up to a pressure of 10.5 GPa at room temperature using variable shape variable size Monte Carlo simulations in isothermal-isobaric ensemble. We have reported various structural quantities such as, cell parameters and unit cell volume as a function of pressure and compared with the experimental results (J. Chem. Phys. 119, 1078Phys. 119, (2003). The pressure dependence of angles θ, δ and χ which describe the relative packing of molecules in the crystal has been calculated. We report that anthracene molecular crystal does not exhibit any first order phase transition up to a pressure of 10.5 GPa which is consistent with the experimental observations by Oehzelt et al. (Phys. Rev. B66, 174104(2002)). The calculated equation of state (EOS) has been fitted to Murnaghan-type EOS with good agreement. The calculated bulk modulus and the pressure derivative of bulk modulus are 8.2 GPa and 8.9 respectively which are in agreement with the experimentally calculated values.

show abstract

Structural Properties of Anthracene Under High Pressure

Cited by 10 publications

References 0 publications

High-Pressure Effects on the Electronic Structure of Anthracene Single Crystals: Role of Nonhydrostaticity

High-Pressure Effects on the Electronic Structure of Anthracene Single Crystals: Role of Nonhydrostaticity

Time-Resolved Electronic Spectroscopy To Examine Shock-Wave-Induced Changes in Anthracene Single Crystals

Pressure dependence of crystal structure and molecular packing in anthracene

Contact Info

Product

Resources

About