000126464 001__ 126464
000126464 005__ 20241125101152.0
000126464 0247_ $$2doi$$a10.1002/chem.202300614
000126464 0248_ $$2sideral$$a133933
000126464 037__ $$aART-2023-133933
000126464 041__ $$aeng
000126464 100__ $$aLi, Chengmin
000126464 245__ $$aCan NbO Keep nbo Topology under Electrons? –Unveiling Novel Aspects of Niobium Monoxide at the Atomic Scale
000126464 260__ $$c2023
000126464 5060_ $$aAccess copy available to the general public$$fUnrestricted
000126464 5203_ $$aA precise investigation of NbO has been carried out by advanced electron microscopy combined with powder and single crystal X-ray diffraction (XRD). The structure of pristine NbO has been determined as Pm-3 m space group (SG) with a = 4.211 Å and the positions of Nb and O at the 3c and 3d Wyckoff positions, respectively, which is consistent with previous report based on powder XRD data. Electron beams induced a structural transition, which was investigated and explained by combining electron diffraction and atomic-resolution imaging. The results revealed that the electron beam stimulated both Nb and O atom-migrations within each fcc sublattice, and that the final structure was SG Fm-3 m with a = 4.29 Å, Nb and O at the 4a and 4b with 75 % occupancy and same chemical composition. Antiphase planar defects were discovered in the pristine NbO and related to the structural transformation. Theoretical calculations performed by density functional theory (DFT) supported the experimental conclusions.
000126464 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E13-20R$$9info:eu-repo/grantAgreement/ES/MICINN/RYC-2018-024561-I
000126464 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc$$uhttp://creativecommons.org/licenses/by-nc/3.0/es/
000126464 590__ $$a3.9$$b2023
000126464 592__ $$a1.058$$b2023
000126464 591__ $$aCHEMISTRY, MULTIDISCIPLINARY$$b80 / 231 = 0.346$$c2023$$dQ2$$eT2
000126464 593__ $$aChemistry (miscellaneous)$$c2023$$dQ1
000126464 593__ $$aOrganic Chemistry$$c2023$$dQ1
000126464 593__ $$aCatalysis$$c2023$$dQ2
000126464 594__ $$a7.9$$b2023
000126464 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000126464 700__ $$aLi, Junyan
000126464 700__ $$aZhou, Yi
000126464 700__ $$aZhang, Qing
000126464 700__ $$0(orcid)0000-0002-5229-2717$$aMayoral, Alvaro$$uUniversidad de Zaragoza
000126464 700__ $$aLi, Gang
000126464 700__ $$aTerasaki, Osamu
000126464 7102_ $$12003$$2395$$aUniversidad de Zaragoza$$bDpto. Física Materia Condensa.$$cÁrea Física Materia Condensada
000126464 773__ $$g29, 33 (2023), e202300614 [10 pp.]$$pChemistry (Weinh.)$$tChemistry - A European Journal$$x0947-6539
000126464 8564_ $$s3874797$$uhttps://zaguan.unizar.es/record/126464/files/texto_completo.pdf$$yVersión publicada
000126464 8564_ $$s2623292$$uhttps://zaguan.unizar.es/record/126464/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000126464 909CO $$ooai:zaguan.unizar.es:126464$$particulos$$pdriver
000126464 951__ $$a2024-11-22-12:07:29
000126464 980__ $$aARTICLE