Interaction of 5-fluorouracil on the surface of graphene oxide nanosheet: Stability and electronic properties

Interaction of 5-fluorouracil on the surface of graphene oxide nanosheet: Stability and electronic properties | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Interaction of 5-fluorouracil on the surface of graphene oxide nanosheet: Stability and electronic properties Fathah Dian Sari, Arif Lukmantoro, Rahmat A Hi Wahid, Moh. Adhib Ulil Absor This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4374070/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Understanding the interaction mechanism of the drug molecules on the nanostructured material's surface is crucial for the development of effective drug delivery systems. Motivated by the recent studies of the possible use of a carbon-based nanomaterial as a drug delivery substrate for the anticancer drug 5-fluorouracil (5FU) molecule, we systematically investigate the structural stability and electronic properties of the adsorption interaction of the 5FU molecule on the graphene oxide nanosheet (GON) surface by using density-functional theory (DFT) calculations. The optimized structural geometry, energetic and thermal stability, dipole moment, and charge transfer of the 5FU molecules adsorption on the GON surface were determined, while the electronic properties including band structures, density of states, wave functions, and electronic charge density were analyzed. We find that both the surface epoxy or hydroxyl groups of the GON can promote the adsorption of 5FU molecules on the surface, while the enhancement of the adsorption energy for the hydroxyl groups is greater than that for the epoxy groups on the surface. This phenomenon significantly alters electronic states from semiconductor to metallic via rehybridization orbitals mediated by oxygen functional groups. Therefore, our findings suggest that GON surfaces could serve as promising platforms for delivering the anticancer drug 5FU. 5FU molecule Graphene oxide nanosheet DFT Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-4374070","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":302010369,"identity":"a3edce8d-6682-43fc-864d-e1c8a5bcef9f","order_by":0,"name":"Fathah Dian Sari","email":"","orcid":"","institution":"Faculty of Science and Technology, Universitas PGRI Yogyakarta","correspondingAuthor":false,"prefix":"","firstName":"Fathah","middleName":"Dian","lastName":"Sari","suffix":""},{"id":302010370,"identity":"f39abf6c-f3ab-45ab-888c-a7237cfb3615","order_by":1,"name":"Arif Lukmantoro","email":"","orcid":"","institution":"Faculty of Mathematic and Natural Sciences, Gadjah Mada University","correspondingAuthor":false,"prefix":"","firstName":"Arif","middleName":"","lastName":"Lukmantoro","suffix":""},{"id":302010371,"identity":"3f965d68-0979-476c-880d-691d03f34417","order_by":2,"name":"Rahmat A Hi Wahid","email":"","orcid":"","institution":"Faculty of Science and Technology, Universitas PGRI Yogyakarta","correspondingAuthor":false,"prefix":"","firstName":"Rahmat","middleName":"A Hi","lastName":"Wahid","suffix":""},{"id":302010372,"identity":"904a1e97-b739-4c4c-bf8d-b14abf0424eb","order_by":3,"name":"Moh. 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Motivated by the recent studies of the possible use of a carbon-based nanomaterial as a drug delivery substrate for the anticancer drug 5-fluorouracil (5FU) molecule, we systematically investigate the structural stability and electronic properties of the adsorption interaction of the 5FU molecule on the graphene oxide nanosheet (GON) surface by using density-functional theory (DFT) calculations. The optimized structural geometry, energetic and thermal stability, dipole moment, and charge transfer of the 5FU molecules adsorption on the GON surface were determined, while the electronic properties including band structures, density of states, wave functions, and electronic charge density were analyzed. We find that both the surface epoxy or hydroxyl groups of the GON can promote the adsorption of 5FU molecules on the surface, while the enhancement of the adsorption energy for the hydroxyl groups is greater than that for the epoxy groups on the surface. 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