Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons

[1310.4328] Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Atomic and Molecular Clusters arXiv:1310.4328 (physics) [Submitted on 16 Oct 2013] Title: Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons Authors: Jie Han , Xing Dai , Cheng Cheng , Minsi Xin , Zhigang Wang , Ping Huai , Ruiqin Zhang View a PDF of the paper titled Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons, by Jie Han and 6 other authors View PDF Abstract: The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of adsorption of two typical UC2 isomers (linear CUC and symmetric triangular structures) on graphene based on density functional theory calculations. The results reveal strong chemisorption characteristics between the UC2 and graphene, which is found different from the conventional weak intermolecular interaction. Interestingly, although the CUC structure can induce a double sp3-hybridization at the graphene, the most stable adsorption structure is formed by the triangular UC2 adsorbed at the hollow site of the graphene. Further bonding analysis indicates that the U 5f orbitals of the triangular UC2 are more active than that in the CUC, providing a larger effective bonding area in the adsorption system. Our calculations are helpful for understanding the role of actinide compounds in adsorption on carbon nanomaterials surface, especially for elucidating the bonding properties of 5f electrons. Comments: 16 pages, 16 figures Subjects: Atomic and Molecular Clusters (physics.atm-clus) ; Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph) Cite as: arXiv:1310.4328 [physics.atm-clus] (or arXiv:1310.4328v1 [physics.atm-clus] for this version) https://doi.org/10.48550/arXiv.1310.4328 Focus to learn more arXiv-issued DOI via DataCite Journal reference: The Journal of Physical Chemistry C 2013, 117, 26849-26857 Related DOI : https://doi.org/10.1021/jp4102493 Focus to learn more DOI(s) linking to related resources Submission history From: Zhigang Wang [ view email ] [v1] Wed, 16 Oct 2013 10:57:51 UTC (1,818 KB) Full-text links: Access Paper: View a PDF of the paper titled Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons, by Jie Han and 6 other authors View PDF view license Current browse context: physics.atm-clus < prev | next > new | recent | 2013-10 Change to browse by: cond-mat cond-mat.mtrl-sci physics physics.chem-ph References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

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