Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin films
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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2022-09-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0091730 |
| _version_ | 1811181194036903936 |
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| author | Md. Abdul Momin Meherun Nesa Monir Uzzaman Abhijit Majumdar A. H. Bhuiyan |
| author_facet | Md. Abdul Momin Meherun Nesa Monir Uzzaman Abhijit Majumdar A. H. Bhuiyan |
| author_sort | Md. Abdul Momin |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-11T09:15:19Z |
| format | Article |
| id | doaj.art-bac8f4ad24ce4540b08d467e6b560503 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-04-11T09:15:19Z |
| publishDate | 2022-09-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-bac8f4ad24ce4540b08d467e6b5605032022-12-22T04:32:23ZengAIP Publishing LLCAIP Advances2158-32262022-09-01129095027095027-910.1063/5.0091730Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin filmsMd. Abdul Momin0Meherun Nesa1Monir Uzzaman2Abhijit Majumdar3A. H. Bhuiyan4Department of Mechanical Systems Engineering, Tohoku University, Sendai, Miyagi 980-8579, JapanDepartment of Electrical and Electronic Engineering, Green University of Bangladesh, Dhaka 1207, BangladeshDepartment of Chemistry, University of Chittagong, Chittagong 4331, BangladeshDepartment of Physics, Indian Institute of Engineering Science and Technology, Shibpur, Howrah 711103, IndiaUniversity of Information Technology and Sciences, Baridhara, Dhaka 1212, BangladeshThe 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.http://dx.doi.org/10.1063/5.0091730 |
| spellingShingle | Md. Abdul Momin Meherun Nesa Monir Uzzaman Abhijit Majumdar A. H. Bhuiyan Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin films AIP Advances |
| title | Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin films |
| title_full | Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin films |
| title_fullStr | Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin films |
| title_full_unstemmed | Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin films |
| title_short | Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin films |
| title_sort | molecular dynamics transport property and surface stoichiometry of plasma polymerized cyclohexane thin films |
| url | http://dx.doi.org/10.1063/5.0091730 |
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