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dc.contributor.authorZhao, RQen_US
dc.contributor.authorZhao, XLen_US
dc.contributor.authorLiu, ZRen_US
dc.contributor.authorDing, Fen_US
dc.contributor.authorLiu, ZFen_US
dc.identifier.citationNanoscale, 2017, v. 9, no. 10, p. 3561-3567en_US
dc.description.abstractHexagonal boron nitride (h-BN) is crucial for many applications, and its synthesis over a large area with high quality is strongly desired. A promising approach to synthesize h-BN is chemical vapor deposition on transition metal catalysts, in which the alignments of BN clusters in the initial growth determine both the types and the amounts of defects in h-BN. In the search for a better catalyst, we systematically studied the interactions between h-BN clusters and various metal surfaces. Our results show that the clusters on nearly all catalyst surfaces, no matter whether the (111) facets of face-centered cubic (FCC) metals or the (0001) facets of hexagonal close packed (HCP) metals, have two local minima with opposite orientations. During the initial growth, h-BN clusters adopt the energy-favored sites, whose registry is well preserved upon further growth owing to the strong interaction between the edge atoms of h-BN and the underlying substrates. On FCC(111), the h-BN domains are always aligned in parallel orientations, while on HCP(0001) they are parallel on the same terrace and anti-parallel on neighboring terraces. Beyond this, on the (111) surfaces of Ir and Rh, the BhNt configuration is much more energy favorable than BfNt, where, the subscripts h, t, and f represent the adsorption sites, hcp, top and fcc, respectively. Thus, Ir(111) and Rh(111) might promote the growth of h-BN domains with the same alignments, which will greatly improve the quality of h-BN by reducing the possibility of formation of grain boundaries.en_US
dc.description.sponsorshipFaculty of Applied Science and Textilesen_US
dc.publisherRoyal Society of Chemistryen_US
dc.titleControlling the orientations of h-BN during growth on transition metals by chemical vapor depositionen_US
dc.typeJournal/Magazine Articleen_US
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