Insights on the Bonding Mechanism, Electronic and Optical Properties of Diamond Nanothread–Polymer and Cement–Boron Nitride Nanotube Composites
The success of composite materials is attributed to the nature of bonding at the nanoscale and the resulting structure-related properties. This study reports on the interaction, electronic, and optical properties of diamond nanothread/polymers (cellulose and epoxy) and boron nitride nanotube/calcium...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-10-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/29/19/4693 |
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| author | Diamond C. Domato Art Anthony Z. Munio Naomi Jane P. Jacosalem Dexter Rhys T. Fuentes Leo Cristobal C. Ambolode |
| author_facet | Diamond C. Domato Art Anthony Z. Munio Naomi Jane P. Jacosalem Dexter Rhys T. Fuentes Leo Cristobal C. Ambolode |
| author_sort | Diamond C. Domato |
| collection | DOAJ |
| description | The success of composite materials is attributed to the nature of bonding at the nanoscale and the resulting structure-related properties. This study reports on the interaction, electronic, and optical properties of diamond nanothread/polymers (cellulose and epoxy) and boron nitride nanotube/calcium silicate hydrate composites using density functional theory modeling. Our findings indicate that the interaction between the nanothread and polymer is due to van der Waals-type bonding. Minor modifications in the electronic structures and absorption spectra are noticed. Conversely, the boron nitride nanotube–calcium silicate hydrate composite displays an electron-shared type of interaction. The electronic structure and optical absorption spectra of the diamond nanothread and boron nitride nanotube in all configurations studied in the aforementioned composite systems are well maintained. Our findings offer an electronic-level perspective into the bonding characteristics and electronic–optical properties of diamond nanothread/polymer and boron nitride nanotube/calcium silicate hydrate composites for developing next-generation materials. |
| format | Article |
| id | doaj-art-a64f8550e0b740189559661ed51d6af7 |
| institution | OA Journals |
| issn | 1420-3049 |
| language | English |
| publishDate | 2024-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-a64f8550e0b740189559661ed51d6af72025-08-20T02:16:54ZengMDPI AGMolecules1420-30492024-10-012919469310.3390/molecules29194693Insights on the Bonding Mechanism, Electronic and Optical Properties of Diamond Nanothread–Polymer and Cement–Boron Nitride Nanotube CompositesDiamond C. Domato0Art Anthony Z. Munio1Naomi Jane P. Jacosalem2Dexter Rhys T. Fuentes3Leo Cristobal C. Ambolode4Department of Physics, Mindanao State University–Iligan Institute of Technology, Iligan City 9200, PhilippinesCollege of Arts and Sciences, Jose Rizal Memorial State University, Tampilisan 7116, PhilippinesDepartment of Physics, Mindanao State University–Iligan Institute of Technology, Iligan City 9200, PhilippinesCenter for Nanoscience Research, Premier Research Institute of Science and Mathematics (PRISM), Mindanao State University–Iligan Institute of Technology, Iligan City 9200, PhilippinesDepartment of Physics, Mindanao State University–Iligan Institute of Technology, Iligan City 9200, PhilippinesThe success of composite materials is attributed to the nature of bonding at the nanoscale and the resulting structure-related properties. This study reports on the interaction, electronic, and optical properties of diamond nanothread/polymers (cellulose and epoxy) and boron nitride nanotube/calcium silicate hydrate composites using density functional theory modeling. Our findings indicate that the interaction between the nanothread and polymer is due to van der Waals-type bonding. Minor modifications in the electronic structures and absorption spectra are noticed. Conversely, the boron nitride nanotube–calcium silicate hydrate composite displays an electron-shared type of interaction. The electronic structure and optical absorption spectra of the diamond nanothread and boron nitride nanotube in all configurations studied in the aforementioned composite systems are well maintained. Our findings offer an electronic-level perspective into the bonding characteristics and electronic–optical properties of diamond nanothread/polymer and boron nitride nanotube/calcium silicate hydrate composites for developing next-generation materials.https://www.mdpi.com/1420-3049/29/19/4693diamond nanothreadpolymercelluloseepoxyboron nitride nanotubecalcium silicate hydrate |
| spellingShingle | Diamond C. Domato Art Anthony Z. Munio Naomi Jane P. Jacosalem Dexter Rhys T. Fuentes Leo Cristobal C. Ambolode Insights on the Bonding Mechanism, Electronic and Optical Properties of Diamond Nanothread–Polymer and Cement–Boron Nitride Nanotube Composites Molecules diamond nanothread polymer cellulose epoxy boron nitride nanotube calcium silicate hydrate |
| title | Insights on the Bonding Mechanism, Electronic and Optical Properties of Diamond Nanothread–Polymer and Cement–Boron Nitride Nanotube Composites |
| title_full | Insights on the Bonding Mechanism, Electronic and Optical Properties of Diamond Nanothread–Polymer and Cement–Boron Nitride Nanotube Composites |
| title_fullStr | Insights on the Bonding Mechanism, Electronic and Optical Properties of Diamond Nanothread–Polymer and Cement–Boron Nitride Nanotube Composites |
| title_full_unstemmed | Insights on the Bonding Mechanism, Electronic and Optical Properties of Diamond Nanothread–Polymer and Cement–Boron Nitride Nanotube Composites |
| title_short | Insights on the Bonding Mechanism, Electronic and Optical Properties of Diamond Nanothread–Polymer and Cement–Boron Nitride Nanotube Composites |
| title_sort | insights on the bonding mechanism electronic and optical properties of diamond nanothread polymer and cement boron nitride nanotube composites |
| topic | diamond nanothread polymer cellulose epoxy boron nitride nanotube calcium silicate hydrate |
| url | https://www.mdpi.com/1420-3049/29/19/4693 |
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