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Multielemental single-atom-thick A layers in nanolaminated V₂(Sn, A) C (A = Fe, Co, Ni, Mn) for tailoring magnetic properties.

ABSTRACT: Tailoring of individual single-atom-thick layers in nanolaminated materials offers atomic-level control over material properties. Nonetheless, multielement alloying in individual atomic layers in nanolaminates is largely unexplored. Here, we report 15 inherently nanolaminated V₂(A _xSn_1-x)C (A = Fe, Co, Ni, Mn, and combinations thereof, with x ? 1/3) MAX phases synthesized by an alloy-guided reaction. The simultaneous occupancy of the 4 magnetic elements and Sn in the individual single-atom-thick A layers constitutes high-entropy MAX phase in which multielemental alloying exclusively occurs in the 2-dimensional (2D) A layers. V₂(A _xSn_1-x)C exhibit distinct ferromagnetic behavior that can be compositionally tailored from the multielement A-layer alloying. Density functional theory and phase diagram calculations are performed to understand the structure stability of these MAX phases. This 2D multielemental alloying approach provides a structural design route to discover nanolaminated materials and expand their chemical and physical properties. In fact, the magnetic behavior of these multielemental MAX phases shows strong dependency on the combination of various elements.

SUBMITTER: Li Y

PROVIDER: S-EPMC6969549 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature

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Multielemental single-atom-thick A layers in nanolaminated V2(Sn, A) C (A = Fe, Co, Ni, Mn) for tailoring magnetic properties.

Li Youbing Y Lu Jun J Li Mian M Chang Keke K Zha Xianhu X Zhang Yiming Y Chen Ke K Persson Per O Å POÅ Hultman Lars L Eklund Per P Du Shiyu S Francisco Joseph S JS Chai Zhifang Z Huang Zhengren Z Huang Qing Q

Proceedings of the National Academy of Sciences of the United States of America 20191226 2

Tailoring of individual single-atom-thick layers in nanolaminated materials offers atomic-level control over material properties. Nonetheless, multielement alloying in individual atomic layers in nanolaminates is largely unexplored. Here, we report 15 inherently nanolaminated V2(A xSn1-x)C (A = Fe, Co, Ni, Mn, and combinations thereof, with x ∼ 1/3) MAX phases synthesized by an alloy-guided reaction. The simultaneous occupancy of the 4 magnetic elem ...[more]

PMID: 31879341

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Project description:A theoretical study of geometrical structures, electronic properties, and spectral properties of single-atom transition metal-doped boron clusters MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) is performed using the CALYPSO approach for the global minimum search, followed by density functional theory calculations. The global minima obtained for the MB24 - (M = Sc, Ti, V, and Cr) clusters correspond to cage structures, and the MB24 - (M = Mn, Fe, and Co) clusters have similar distorted four-ring tubes with six boron atoms each. Interestingly, the global minima obtained for the NiB24 - cluster tend to a quasi-planar structure. Charge population analyses and valence electron density analyses reveal that almost one electron on the transition-metal atoms transfers to the boron atoms. The electron localization function (ELF) of MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) indicates that the local delocalization of MB24 - (M = Sc, Ti, V, Cr, and Ni) is weaker than that of MB24 - (M = Mn, Fe, and Co), and there is no obvious covalent bond between doped metal and B atoms. The spin density and spin population analyses reveal that open-shell MB24 - (M = Ti, Cr, Fe, and Ni) has different spin characteristics which are expected to lead to interesting magnetic properties and potential applications in molecular devices. The polarizability of MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) shows that MB24 - (M = Mn, Fe, and Co) has larger first hyperpolarizability, indicating that MB24 - (M = Mn, Fe, and Co) has a strong nonlinear optical response. Hence, MB24 - (M = Mn, Fe, and Co) might be considered as a promising nonlinear optical boron-based nanomaterial. The calculated spectra indicate that MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) has different and meaningful characteristic peaks that can be compared with future experimental values and provide a theoretical basis for the identification and confirmation of these single-atom transition metal-doped boron clusters. Our work enriches the database of geometrical structures of doped boron clusters and can provide an insight into new doped boron clusters.

Dataset Information

Multielemental single-atom-thick A layers in nanolaminated V₂(Sn, A) C (A = Fe, Co, Ni, Mn) for tailoring magnetic properties.

Publications

Multielemental single-atom-thick <i>A</i> layers in nanolaminated V<sub>2</sub>(Sn, <i>A</i>) C (<i>A</i> = Fe, Co, Ni, Mn) for tailoring magnetic properties.

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