Ling-ping Xiao, Xue Yang, L. Zeng
Mar 4, 2018
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Journal
Molecular Simulation
Abstract
Abstract This study concentrates on the geometrical and electronic structural properties of perylene (C20H12) at high pressure as a representative of polycyclic aromatic hydrocarbons family. The pressure effects on the lattice parameters, the electronic band structures and energy gap of crystalline perylene are calculated up to 20 GPa by performing density functional calculations. The lattice parameters a, b and c are decreases by 1.94 (−17.1%), 1.64 (−15.1%), and 1.26 (−12.2%), respectively, while the monoclinic angle β are decreased by 8.70 in this pressure region. At 20 GPa the unit cell volume is decreased by 50%. The bulk modulus B0 and its pressure derivative are fitted from the volume-pressure relation. Moreover, the evolution of the electron band structure, the total density of states (DOS) and partial density of states (PDOS) at high pressure are also presented.