Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin films

Abstract

The properties of cyclohexane (CHex) and plasma polymerized cyclohexane (PPCHex) thin films are studied, and the results are compared with those obtained using a computing model (under the density functional theory framework). Quantum chemical calculations are performed to calculate their molecular electrostatic potential (MEP), highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) gaps, thermodynamic stability, chemical reactivity, and vibrational properties. The HOMO–LUMO energy gap sharply decreased in the case of the PPCHex thin film compared to that of CHex. Gibbs free energy shows a similar phenomenon where the enthalpy of PPCHex (formation) is almost six times higher than that of CHex. The computed FTIR spectra indicate good agreement with the experimental results. RMS roughness shows a smooth surface, and it is compared with the FESEM image. Moreover, the dielectric constant and electrical conductivity of the PPCHex thin films are also studied.