The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters

[1606.03570] The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Condensed Matter > Materials Science arXiv:1606.03570 (cond-mat) [Submitted on 11 Jun 2016] Title: The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters Authors: Jia Wang , Xing Dai , Wanrun Jiang , Tianrong Yu , Zhigang Wang View a PDF of the paper titled The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters, by Jia Wang and 4 other authors View PDF Abstract: The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by fullerene C60 with a carbon adatom, using the fully localized limit and pseudo self-interaction correction methods of DFTB to adjust the Hubbard U parameter (DFTB+U). The results show that both the methods used to adjust U can significantly reduce the molecular orbital energy of occupied states localized on the defect carbon atom and improve the gap between highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) of C61. This work will provide a methodological reference point for future DFTB calculations of the electronic structures of carbon materials. Comments: 14 pages, 7 figures Subjects: Materials Science (cond-mat.mtrl-sci) ; Chemical Physics (physics.chem-ph) Cite as: arXiv:1606.03570 [cond-mat.mtrl-sci] (or arXiv:1606.03570v1 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.1606.03570 Focus to learn more arXiv-issued DOI via DataCite Journal reference: Int. J. Quantum Chem. 2017, 117, e25320 Related DOI : https://doi.org/10.1002/qua.25320 Focus to learn more DOI(s) linking to related resources Submission history From: Zhigang Wang [ view email ] [v1] Sat, 11 Jun 2016 08:51:01 UTC (951 KB) Full-text links: Access Paper: View a PDF of the paper titled The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters, by Jia Wang and 4 other authors View PDF view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2016-06 Change to browse by: cond-mat 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? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) 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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