Eur. Phys. J. B (2016) 89: 142
https://doi.org/10.1140/epjb/e2016-60886-y

Regular Article

Structural and electronic properties of solid naphthalene under pressure: density functional calculations

¹ Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P.R. China
² University of Science and Technology of China, Hefei 230026, P.R. China
³ Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, P.R. China

^a e-mail: xiaolingping1982@163.com
^b e-mail: zzeng@theory.issp.ac.cn

Received: 4 November 2015
Received in final form: 23 January 2016
Published online: 6 June 2016

Abstract

The pressure effect on the geometrical and electronic structures of crystalline naphthalene is calculated up to 30 GPa by performing density functional calculations. The lattice parameters a, b, and c, decrease by 1.77 Å (–20.4%), 0.85 Å (–14.1%), and 0.91 Å (–8.2%), respectively, while the monoclinic angle β increases by 3.95° in this pressure region. At the highest pressure of 30 GPa the unit cell volume decreases by 62.7%. The detailed analysis of the molecular arrangement within crystal structure reveals that the molecular motion becomes more and more localized, and hints towards the evolution of intermolecular interaction with pressure. Moreover, the electronic structure of naphthalene under high pressure is also discussed. A pressure induced decrease of the band gap is observed.