Structural properties of anthracene under high pressure

被引：10

作者：

Oehzelt, M ^{[1
]}

Weinmeier, K

Heimel, G

Puschnig, P

Resel, R

Ambrosch-Draxl, C

Porsch, F

Nakayama, A

机构：

[1] Graz Univ Technol, Inst Solid State Phys, A-8010 Graz, Austria

[2] Natl Inst Mat & Chem Res, Tsukuba, Ibaraki, Japan

[3] Univ Bonn, Inst Mineral, D-5300 Bonn, Germany

[4] Graz Univ, Inst Theoret Phys, A-8010 Graz, Austria

来源：

HIGH PRESSURE RESEARCH | 2002年 / 22卷 / 02期

基金：

奥地利科学基金会;

关键词：

high pressure; molecular crystals; anthracene; X-ray powder diffraction; Rietveld refinement; density functional theory;

D O I：

10.1080/08957950212776

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The aim of our studies is to investigate the nature of intermolecular interactions in crystals based on aromatic molecules. For this purpose we carry out angle dispersive (ADXD) as well as energy dispersive (EDXD) X-ray diffraction experiments under pressure in combination with Rietveld refinement. The other approach is density functional theory (DFT), where our calculations are based on the experimentally obtained lattice parameters. In the present work we focus on anthracene C14H10 (monoclinic space group P2(1)/a) as a representative for the herringbone structure that is common for rigid rod-like molecules. We discuss its structural properties as a function of pressure and find very good agreement between experiment and theory.

引用

页码：343 / 347

页数：5

共 11 条

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