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

Ling-Ping Xiao (), Zhi Zeng () and Xiao-Jia Chen
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Ling-Ping Xiao: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences
Zhi Zeng: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences
Xiao-Jia Chen: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences

The European Physical Journal B: Condensed Matter and Complex Systems, 2016, vol. 89, issue 6, 1-7

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1140/epjb/e2016-60886-y

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