2022
DOI: 10.1063/5.0091730
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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 e… Show more

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