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The structure- and size-dependent features of geometries, electronic structures, and spin localizations are analyzed. Notably, the TM2\u2013C4n+2 systems generally prefer out-of-plane configurations and exhibit localized states with spin localized singly on one TM atom or doubly on two TM atoms, rather than the carbon ring-related localized states found in the mostly coplanar TM\u2013C4n+2 systems. Driven by well-tailored nonchirped ultrafast laser pulses, sub-picosecond, high-fidelity spin transfer is achieved in most structures (except for the ones with only one type of spin localized states). The laser detuning and chirp effects on these scenarios are further explored. The tolerance and sensitivity characteristics of them can provide valuable guidance for both experimental implementation and sensor applications. In addition, based on the achieved ultrafast dynamics for the representative structures FeC14 and Fe2C18, four basic single-qubit quantum logic gates Pauli X, Pauli Y, Pauli Z, and S are all constructed, with an additional non-Clifford T gate achieved in the latter one. All these results demonstrate the great potential of the TM atom adsorbed carbon ring structures and provide significant guidance for experimental realization of the ultrafast spin dynamics and design of carbon-based molecular spintronic devices toward quantum computing.<\/jats:p>","DOI":"10.1063\/5.0344787","type":"journal-article","created":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T11:01:06Z","timestamp":1791975666000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Ultrafast spin-transfer dynamics and single-qubit logic gate design in monocyclic carbon rings with transition metal atoms adsorbed"],"prefix":"10.1063","volume":"165","author":[{"given":"Yan","family":"Wu","sequence":"first","affiliation":[{"name":"School of Physics and Information Technology, Shaanxi Normal University 1 , Xi\u2019an 710119,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shangjie","family":"Ma","sequence":"additional","affiliation":[{"name":"School of Physics and Information Technology, Shaanxi Normal University 1 , Xi\u2019an 710119,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ronghua","family":"Chen","sequence":"additional","affiliation":[{"name":"School of Physics and Information Technology, Shaanxi Normal University 1 , Xi\u2019an 710119,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shuai","family":"Xu","sequence":"additional","affiliation":[{"name":"Department of Engineering Mechanics, Northwestern Polytechnical University 2 , Xi\u2019an 710072,","place":["China"]},{"name":"State Key Laboratory of Clean and Efficient Turbomachinery Power Equipment, Northwestern Polytechnical University 3 , Xi\u2019an 710129,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9773-4902","authenticated-orcid":false,"given":"Yiming","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Science, Xi\u2019an University of Architecture and Technology 4 , Xi\u2019an 710055,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4305-858X","authenticated-orcid":false,"given":"Jing","family":"Liu","sequence":"additional","affiliation":[{"name":"Institute of Theoretical Chemistry, Ulm University 5 , 89081 Ulm,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0901-0294","authenticated-orcid":false,"given":"Chun","family":"Li","sequence":"additional","affiliation":[{"name":"Department of Engineering Mechanics, Northwestern Polytechnical University 2 , Xi\u2019an 710072,","place":["China"]},{"name":"State Key Laboratory of Clean and Efficient Turbomachinery Power Equipment, Northwestern Polytechnical University 3 , Xi\u2019an 710129,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1181-3704","authenticated-orcid":false,"given":"Georgios","family":"Lefkidis","sequence":"additional","affiliation":[{"name":"Department of Engineering Mechanics, Northwestern Polytechnical University 2 , Xi\u2019an 710072,","place":["China"]},{"name":"Department of Physics, Rheinland-Pf\u00e4lzische Technische Universit\u00e4t Kaiserslautern-Landau 6 , P.O. 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