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Pressure dependence of crystal structure and molecular packing in anthracene
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2009 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 107, no 16, 1689-1695 p.Article in journal (Refereed) Published
Abstract [en]

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 an isothermal-isobaric ensemble. We have reported various structural quantities, such as cell parameters and unit cell volume, as a function of pressure and compared them with the experimental results [J. Chem. Phys. 119, 1078 (2003)]. The pressure dependence of angles , and 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. B 66, 174104 (2002)]. The calculated equation of state (EOS) has been fitted to a 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.

Place, publisher, year, edition, pages
2009. Vol. 107, no 16, 1689-1695 p.
Keyword [en]
pressure dependence, anthracene, compressibility, organic molecular crystal, Monte Carlo simulation
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-46962DOI: 10.1080/00268970903025683ISI: 000267973400008Scopus ID: 2-s2.0-68849130086OAI: oai:DiVA.org:kth-46962DiVA: diva2:454418
Note

QC 20111107

Available from: 2011-11-07 Created: 2011-11-07 Last updated: 2017-12-08Bibliographically approved

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Natarajan Arul, Murgan

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