Quantum Study of Symmetrical/asymmetrical Chare/Energy Transfer in a Simple Candidate Molecular Switch

Quantum Study of Symmetrical/asymmetrical Chare/Energy Transfer in a Simple Candidate Molecular Switch | 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 Quantum Study of Symmetrical/asymmetrical Chare/Energy Transfer in a Simple Candidate Molecular Switch Hamid Hadi, Reza Safari, Hamid Reza Shamlouei This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-1050138/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 4 You are reading this latest preprint version Abstract Based on molecular nanoelectronic knowledge, field-effect molecular electronic devices can be designed for use in nano-circuits. Therefore, in this study, a candidate field-effect molecular switch (isolated, M, and non-isolated, Au-M-Au/Au 4 -M-Au 4 , molecular systems) is studied, using density function/pseudopotential model (DFT/LANL2DZ). This molecular switch's switching mechanism (ON/OFF) we performed by applying an external electric field-effect. In this regard, some computational studies related to this molecular switch's electronic/vibrational transfer properties were investigated. Also, used from the quantum theory of atoms in the molecule (QTAIM), Landauer's theory (LT), and energy/charge transfer mechanisms were used at the atomic scale to predict this molecular switch's voltage-current (IV) behavior. Analysis of these results showed that when the intensity of the applied electric field increases to 0.008 au, the molecular switch is in the ON state. In addition, the role of gold electrodes on some of the electronic/vibrational properties of this molecular switch was investigated. Analysis of the results showed that gold electrodes play an essential role in the local distribution of charge and intramolecular energy and, consequently, the I/V diagram of this molecular switch. It is expected that such quantum-based research (without using numerical methods such as Green's function methods) could open new horizons in the quantum study of molecular parts at the atomic-intramolecular scale. General Biochemistry Molecular nanoelectronics Molecular switch Atoms in molecule theory (AIM) and Landauer theory symmetrical/asymmetrical charge/energy transfer coefficients Full Text Cite Share Download PDF Status: Under Review Version 1 posted Reviews received at journal 13 Nov, 2021 Reviewers invited by journal 09 Nov, 2021 Editor assigned by journal 09 Nov, 2021 First submitted to journal 04 Nov, 2021 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-1050138","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":62205589,"identity":"40419d4a-f6fb-42d6-9446-ad9e77051722","order_by":0,"name":"Hamid Hadi","email":"","orcid":"","institution":"university of qom and university of lorestan","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Hamid","middleName":"","lastName":"Hadi","suffix":""},{"id":62205590,"identity":"bda3a550-3582-4487-b381-40cc5a4482c7","order_by":1,"name":"Reza Safari","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAzElEQVRIiWNgGAWjYLCCCgYGHn4Yh40oLWeAWiQbSNXCYHCAWDeZN7A//HCg5p6M8fHkoxsYauwY+KQJaJY5wGMsceBYMY/ZmWdpNxiOJTOw8SXg1yLBwMMg/YEtgcfsRo7ZDQa2AwxsPAQcJsHA/vjHgX8JPMYzQFr+EaWFwUziYFsCj4EEUAtjGzFamHnMLA72JfBIgPyS2JfMQ1gLe/vjGwe+Jdjztycfu/Hhm52cfA8BLQzMcFYCGBGyAwUkkKJ4FIyCUTAKRhIAAM+rOaFyqCS8AAAAAElFTkSuQmCC","orcid":"","institution":"university of qom","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"Reza","middleName":"","lastName":"Safari","suffix":""},{"id":62205591,"identity":"c98243e6-ba12-4d57-941d-1c29b314d3f4","order_by":2,"name":"Hamid Reza Shamlouei","email":"","orcid":"","institution":"department of chemistry, university of lorestan, khorramabad","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Hamid","middleName":"Reza","lastName":"Shamlouei","suffix":""}],"badges":[],"createdAt":"2021-11-04 12:46:34","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-1050138/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-1050138/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":15458836,"identity":"090db37e-e7d8-483f-996b-8d4de8403401","added_by":"auto","created_at":"2021-11-11 23:42:13","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":2029159,"visible":true,"origin":"","legend":"","description":"","filename":"HadiSafrinewsubmitted.pdf","url":"https://assets-eu.researchsquare.com/files/rs-1050138/v1_covered.pdf"}],"financialInterests":"","formattedTitle":"\u003cp\u003eQuantum Study of Symmetrical/asymmetrical Chare/Energy Transfer in a Simple Candidate Molecular Switch\u003c/p\u003e","fulltext":[{"header":"Full Text","content":"This preprint is available for \u003ca href='/article/rs-1050138/latest.pdf' target='_blank'\u003edownload as a PDF\u003c/a\u003e."}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":true,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"structural-chemistry","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"stuc","sideBox":"Learn more about [Structural Chemistry](https://www.springer.com/journal/11224)","snPcode":"11224","submissionUrl":"https://submission.nature.com/new-submission/11224/3","title":"Structural Chemistry","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Molecular nanoelectronics, Molecular switch, Atoms in molecule theory (AIM) and Landauer theory, symmetrical/asymmetrical charge/energy transfer coefficients","lastPublishedDoi":"10.21203/rs.3.rs-1050138/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-1050138/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eBased on molecular nanoelectronic knowledge, field-effect molecular electronic devices can be designed for use in nano-circuits. 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In addition, the role of gold electrodes on some of the electronic/vibrational properties of this molecular switch was investigated. Analysis of the results showed that gold electrodes play an essential role in the local distribution of charge and intramolecular energy and, consequently, the I/V diagram of this molecular switch. 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