Structural and electronic properties of uranium-encapsulated Au14 cage

[1312.7083] Structural and electronic properties of uranium-encapsulated Au14 cage Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Atomic and Molecular Clusters arXiv:1312.7083 (physics) [Submitted on 26 Dec 2013] Title: Structural and electronic properties of uranium-encapsulated Au14 cage Authors: Yang Gao , Xing Dai , Seung-gu Kang , Camilo Andres Jimenez Cruz , Minsi Xin , Yan Meng , Jie Han , Zhigang Wang , Ruhong Zhou View a PDF of the paper titled Structural and electronic properties of uranium-encapsulated Au14 cage, by Yang Gao and 8 other authors View PDF Abstract: The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground electronic state for U@Au14. Analysis of the electronic structure shows that the two frontier single-occupied molecular orbital electrons of U@Au14 mainly originate from the 5f shell of the U atom after charge transfer. Meanwhile, the bonding orbitals have both the 5f and 6d components of the U atom, along with the 5d and 6s components of the Au atoms, indicating the covalent nature of the interaction between the U and Au atoms. Moreover, the charge population analysis shows that this nanostructure displays some unique electronic properties where the encapsulated atom gains electrons while the outer shell loses electrons. Therefore, this designed U@Au14 nano-cage structure is stabilized by ionocovalent interactions. The current findings provide theoretical basis for future syntheses and further study of actinide doped gold nanoclusters, which might subsequently facilitate applications of such structure in radio-labeling, nanodrug carrier and other biomedical applications. Subjects: Atomic and Molecular Clusters (physics.atm-clus) ; Chemical Physics (physics.chem-ph) Cite as: arXiv:1312.7083 [physics.atm-clus] (or arXiv:1312.7083v1 [physics.atm-clus] for this version) https://doi.org/10.48550/arXiv.1312.7083 Focus to learn more arXiv-issued DOI via DataCite Journal reference: Sci. Rep. 2014, 4, 5862 Related DOI : https://doi.org/10.1038/srep05862 Focus to learn more DOI(s) linking to related resources Submission history From: Zhigang Wang [ view email ] [v1] Thu, 26 Dec 2013 10:26:02 UTC (662 KB) Full-text links: Access Paper: View a PDF of the paper titled Structural and electronic properties of uranium-encapsulated Au14 cage, by Yang Gao and 8 other authors View PDF view license Current browse context: physics.atm-clus < prev | next > new | recent | 2013-12 Change to browse by: 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

Related documents

• Structural and electronic properties of uranium-encapsulated Au14 cage#611187
• Open-Windowed Hollow Carbon Architectures Enabling Low-Tortuosity Ion Transport for Supercapacitors.#232472
• ERQS, a further logical step in the operational realization of the analogy between chemicals and radionuclides#471895
• Compound Semiconductor Devices#3502
• K-means grouping dynamic frame slotted ALOHA-based radio frequency identification tag anti-collision protocol for dense IoT applications#441197