Configurations and magnetic properties of Mn–B binary clusters

Feng, Chun; Mi, Bin-Zhou

doi:10.1016/j.jmmm.2015.12.060

Cited by 3 publications

(5 citation statements)

References 26 publications

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“…Interestingly, its total magnetic moment is large (30.9 μ B ). Moreover, this B@Mn 8 cluster is more stable than the previous results …”

Section: Results and Discussioncontrasting

confidence: 51%

“…Previous investigations have pointed out that the binding energy of an Mn 8 cluster is about 1.3 eV/atom, whereas the binding energy of an Mg 10 cluster is 0.56 eV/atom. The binding energy of a B@Mn 8 @Mg 10 cluster with the axial parallel magnetic moment of the Mn atoms is 1.805 eV/atom, indicative of the high stability of the B@Mn 8 @Mg 10 cluster because of the B and Mg atoms.…”

Section: Results and Discussionmentioning

confidence: 99%

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Structures and Properties of Core–Shell B@Mn₈@Mg₁₀ Cluster and Brief of Efficient Core–Shell Cluster Algorithm and Global Minima Algorithm Based on a Sequential Microdisplacement Press–Expand Method

Bai¹,

Wang

et al. 2019

J. Phys. Chem. C

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We present a sequential microdisplacement press–expand method. On this basis, we develop an efficient core–shell cluster algorithm with a given core-cluster structure from the arbitrary initial shell-cluster structure and further develop a global minima algorithm from the arbitrary initial structure. Many tests of stable clusters reveal that the structure of the stable core–shell clusters is an optimal atomic distribution of the outer atoms according to the potential fields of the core cluster. On this basis, we identify a new core–shell A@B8@C10 cluster. Applying a spin-polarized density functional theory (DFT) approach, we investigate the structural stability and magnetic properties of a B@Mn8@Mg10 cluster, which has high stability because of the strong p–d hybridization between B and Mn atoms and the strong s–d hybridization between Mn and Mg atoms. The most stable state is one in which the interface layer (Mn) atoms have an axial paramagnetic moment, whereas the Mn atoms have large local magnetic moments that are in reverse orientation to the magnetic moment orientations of the inner layer (B) atoms and the external layer (Mg) atoms. Using the B@Mn8@Mg10 cluster as the structural element, we design Mg2B N–1(Mn4Mg4) N (N = 2–8) nanochains when Mn atoms have an axial paramagnetic moment that remains in geometrical symmetry after DFT calculations. Moreover, the total magnetic moments of the nanochains increases linearly with the structural element N.

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“…Interestingly, its total magnetic moment is large (30.9 μ B ). Moreover, this B@Mn 8 cluster is more stable than the previous results …”

Section: Results and Discussioncontrasting

confidence: 51%

Section: Results and Discussionmentioning

confidence: 99%

Structures and Properties of Core–Shell B@Mn₈@Mg₁₀ Cluster and Brief of Efficient Core–Shell Cluster Algorithm and Global Minima Algorithm Based on a Sequential Microdisplacement Press–Expand Method

Bai¹,

Wang

et al. 2019

J. Phys. Chem. C

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“…15,16 Extensive investigations have been conducted on the chemical bonding, electronic structure, and properties of diverse metal-doped boron clusters, including LiB n + , 17 BeB n + , 18 MgB n AEm , 19 AlB n , 20 CaB n , 21 SrB n , 22 TiB 2n , 23 VB n , 24 NbB n À , 25 TaB 12 À , 26 ZrB n , 27 CeB n , 28 and IrB n . 29 Meanwhile, some borondoped metal-rich clusters (e.g., Mg n B, 30 Fe n B, 31 Ni n B, 32 Pd n B, 33 and Au n B À ) 34 and alloy clusters (e.g., Al n B m , [35][36][37][38][39] Li n B m , 40 and Mn n B m ) 41,42 were studied, showing altered electronic states and bonding properties.…”

Section: Introductionmentioning

confidence: 99%

“…, Mg n B, 30 Fe n B, 31 Ni n B, 32 Pd n B, 33 and Au n B − ) 34 and alloy clusters ( e.g. , Al n B m , 35–39 Li n B m , 40 and Mn n B m ) 41,42 were studied, showing altered electronic states and bonding properties.…”

Section: Introductionmentioning

confidence: 99%

Dehydrogenation of diborane on small Nb_n⁺ clusters

Gan,

Geng,

Huang

et al. 2024

Phys. Chem. Chem. Phys.

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“…Vật liệu dựa trên nền boron được sử dụng để xây dựng nên vật liệu siêu cứng, vật liệu bán dẫn, hấp phụ tích trữ khí [3,4]. Khi pha tạp nguyên tố kim loại chuyển tiếp như Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Y, Zr, Nb, Mo, Tc, Ru, cấu trúc và tính chất của cluster thay đổi, khả năng ứng dụng của các cluster được tăng cường [3,[5][6][7][8][9][10][11][12].…”

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An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption

Minh¹,

Ngoc²,

Lan³

et al. 2021

vietnam j. catal. adsorpt.

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The structures of Sc2B8 were investigated by a combination of genetic algorithm (GA) with PBE functional (GA-DFT). Its CO-adsorption were studied by calculations with PBE functional. Many structures include local minimum and global minimum structures were determined. The structural parameters, relative energy, energetic properties, dissociation energy were reported. Results indicated that CO molecule can be adsorbed at many positions of these clusters. Scandium doped boron cluster can be used to produce materials that can treat CO gas by adsorption method.

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Configurations and magnetic properties of Mn–B binary clusters

Cited by 3 publications

References 26 publications

Structures and Properties of Core–Shell B@Mn₈@Mg₁₀ Cluster and Brief of Efficient Core–Shell Cluster Algorithm and Global Minima Algorithm Based on a Sequential Microdisplacement Press–Expand Method

Structures and Properties of Core–Shell B@Mn₈@Mg₁₀ Cluster and Brief of Efficient Core–Shell Cluster Algorithm and Global Minima Algorithm Based on a Sequential Microdisplacement Press–Expand Method

Dehydrogenation of diborane on small Nb_n⁺ clusters

An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption

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Configurations and magnetic properties of Mn–B binary clusters

Cited by 3 publications

References 26 publications

Structures and Properties of Core–Shell B@Mn8@Mg10 Cluster and Brief of Efficient Core–Shell Cluster Algorithm and Global Minima Algorithm Based on a Sequential Microdisplacement Press–Expand Method

Structures and Properties of Core–Shell B@Mn8@Mg10 Cluster and Brief of Efficient Core–Shell Cluster Algorithm and Global Minima Algorithm Based on a Sequential Microdisplacement Press–Expand Method

Dehydrogenation of diborane on small Nbn+ clusters

An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption

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Product

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Structures and Properties of Core–Shell B@Mn₈@Mg₁₀ Cluster and Brief of Efficient Core–Shell Cluster Algorithm and Global Minima Algorithm Based on a Sequential Microdisplacement Press–Expand Method

Structures and Properties of Core–Shell B@Mn₈@Mg₁₀ Cluster and Brief of Efficient Core–Shell Cluster Algorithm and Global Minima Algorithm Based on a Sequential Microdisplacement Press–Expand Method

Dehydrogenation of diborane on small Nb_n⁺ clusters