Influence of High Pressure on Structural, Electronic, and Optical Properties of Cyclopentane

This study concentrates on the geometrical and electronic structural properties of cyclopentane at high pressure as a representative of cyclic alkanes. The pressure effects on the lattice parameters, and the electronic band structures of crystalline cyclopentane are calculated up to 30 GPa by performing density functional calculations. The lattice parameters a, b, and c are decreases by 1.53 Å (–16.1%), 0.94 Å (–17.9%), and 1.63 Å (–16.2%), respectively, while the monoclinic angle \(\beta \) are decreased by 2.83° in this pressure region. At 30 GPa the unit cell volume is decreased by 43.7%. The bulk modulus at ambient pressure and temperature is \({{B}_{0}} = \) 15.76 GPa and its derivative is \(B_{0}^{{'}} = 9.28\) . 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. Further, we have evaluated for the first time dielectric and optical properties of this compound. In the energy range from 0 to 35 eV, all the optical spectra shift to higher energy as the pressure increases