Structural and electronic properties of exohedrally doped neutral silicon clusters LnSi<sub>n</sub> (<i>n</i> = 5, 10; Ln = Sm, Eu, Yb)

Fan, Yi-Wei; Wang, Huai-Qian; Li, Huifang

doi:10.1039/d0cp03754k

Cited by 25 publications

(7 citation statements)

References 46 publications

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“…Global minimum searches for low-lying structures of Nb 7 C n (n = 1-7) clusters were performed in three steps: Firstly, we employed the SK global search method [30][31][32] combined with DFT calculation to search and optimize the structure. In recent years, our research group has effectively predicted the ground-state structures and electronic properties of binary mixed clusters utilizing the SK-DFT method [33][34][35][36][37][38][39][40][41]. All the atoms are placed at the same point initially and then are "kicked" randomly with a sphere of some radius.…”

Section: Methodsmentioning

confidence: 99%

Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7)

Li,

Wang,

Zhang

et al. 2024

Molecules

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The geometrical structures, relative stabilities, and electronic and magnetic properties of niobium carbon clusters, Nb7Cn (n = 1–7), are investigated in this study. Density functional theory (DFT) calculations, coupled with the Saunders Kick global search, are conducted to explore the structural properties of Nb7Cn (n = 1–7). The results regarding the average binding energy, second-order difference energy, dissociation energy, HOMO-LUMO gap, and chemical hardness highlight the robust stability of Nb7C3. Analysis of the density of states suggests that the molecular orbitals of Nb7Cn primarily consist of orbitals from the transition metal Nb, with minimal involvement of C atoms. Spin density and natural population analysis reveal that the total magnetic moment of Nb7Cn predominantly resides on the Nb atoms. The contribution of Nb atoms to the total magnetic moment stems mainly from the 4d orbital, followed by the 5p, 5s, and 6s orbitals.

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Section: Methodsmentioning

confidence: 99%

Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7)

Li,

Wang,

Zhang

et al. 2024

Molecules

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“…Two global optimization schemes (SK and ABC) complement each other to obtain the real global optimal structure. Our group has successfully performed the investigations of binary clusters by these methods [ 50 , 51 , 52 , 53 , 54 , 55 ].…”

Section: Methodsmentioning

confidence: 99%

Making Sense of the Growth Behavior of Ultra-High Magnetic Gd2-Doped Silicon Clusters

Xie

Wang

et al. 2023

Molecules

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The growth behavior, stability, electronic and magnetic properties of the Gd2Sin− (n = 3–12) clusters are reported, which are investigated using density functional theory calculations combined with the Saunders ‘Kick’ and the Artificial Bee Colony algorithm. The lowest-lying structures of Gd2Sin− (n = 3–12) are all exohedral structures with two Gd atoms face-capping the Sin frameworks. Results show that the pentagonal bipyramid (PB) shape is the basic framework for the nascent growth process of the present clusters, and forming the PB structure begins with n = 5. The Gd2Si5− is the potential magic cluster due to significantly higher average binding energies and second order difference energies, which can also be further verified by localized orbital locator and adaptive natural density partitioning methods. Moreover, the localized f-electron can be observed by natural atomic orbital analysis, implying that these electrons are not affected by the pure silicon atoms and scarcely participate in bonding. Hence, the implantation of these elements into a silicon substrate could present a potential alternative strategy for designing and synthesizing rare earth magnetic silicon-based materials.

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“…Silicon has drawn considerable attention from the scientific community as an inexpensive and abundant material used in the semiconductor industry. Moreover, it is a prevalent material as building blocks of new tunable nanomaterials whose electronic properties can be controlled by changing the size, shape and composition of the unit clusters. , Considerable research has been carried out in the domain of zintl phases of Si for the synthesis of Si nanoparticles. − Reports regarding the isolation of the nine atom Si cluster are recurrent in the literature. , It has also been observed that incorporation of impurity atoms in the Si clusters, TM@Si n , induced suitable property in them while also making them stable. − Encapsulation of transition metal in Si clusters instead led to quenching of the magnetic moment of the transition metal atoms due to hybridization effects . In this connection, doping Si clusters externally with two transition metals may lead to high magnetic moment superatomic clusters through magnetic interaction between the two spin centersa ferromagnetic interaction will rationally contribute to high magnetic moment in the cluster.…”

Section: Introductionmentioning

confidence: 99%

A Computational Exploration of Exohedrally Transition Metal Doped Si₉^4– Superatom Based Magnetic MSi₉M′ Clusters (M, M′ = Sc(II) to Cu(II))

Mandal,

Goswami,

Chowdhury

2023

J. Phys. Chem. A

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Nanosized clusters are drawing immense attention of the scientific community due to their size and composition dependent tunability of physical and chemical properties. Silicon nanoclusters are especially important because of their abundance and ample utility in the domains of electronics and semiconductor industry. Zintl phases of Si offer an excellent opportunity in the domain of nanocluster research owing to their superior stability and multifarious possibilities of tunability of electronic properties through doping with other elements. Doping silicon clusters with transition elements is a prevalent strategy to induce magnetic properties in such clusters. Although doping silicon clusters with single transition metal atoms can induce significant magnetism in nanoclusters, the dominant covalent interaction between silicon and the transition metal causes the magnetic moment to quench. The rational strategy of inducing a sustainable magnetic moment can be to introduce ferromagnetic interaction between two sites carrying nonvanishing magnetic moments. In the present work, such a possibility is explored in terms of the stability of the clusters and corresponding magnetic exchange coupling in them. The Si 9 4− superatomic cluster is doped with two transition metal atoms exohedrally and the neutral clusters designed thereby are investigated computationally if they reduce or reinforce the high stability of the superatom and substantiate the possibility of obtaining nanosized magnetic units as building blocks of tunable materials for various applications.

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Structural and electronic properties of exohedrally doped neutral silicon clusters LnSi_n (n = 5, 10; Ln = Sm, Eu, Yb)

Abstract: Lanthanide doped silicon clusters have been extensively studied in the fields of optoelectronics, magnetism and nanomaterials during last decade. Herein, the systematic structure searches for typical neutral clusters of lanthanide...

Cited by 25 publications

References 46 publications

Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7)

Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7)

Making Sense of the Growth Behavior of Ultra-High Magnetic Gd2-Doped Silicon Clusters

A Computational Exploration of Exohedrally Transition Metal Doped Si₉^4– Superatom Based Magnetic MSi₉M′ Clusters (M, M′ = Sc(II) to Cu(II))

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Structural and electronic properties of exohedrally doped neutral silicon clusters LnSin (n = 5, 10; Ln = Sm, Eu, Yb)

Abstract: Lanthanide doped silicon clusters have been extensively studied in the fields of optoelectronics, magnetism and nanomaterials during last decade. Herein, the systematic structure searches for typical neutral clusters of lanthanide...

Cited by 25 publications

References 46 publications

Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7)

Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7)

Making Sense of the Growth Behavior of Ultra-High Magnetic Gd2-Doped Silicon Clusters

A Computational Exploration of Exohedrally Transition Metal Doped Si94– Superatom Based Magnetic MSi9M′ Clusters (M, M′ = Sc(II) to Cu(II))

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Structural and electronic properties of exohedrally doped neutral silicon clusters LnSi_n (n = 5, 10; Ln = Sm, Eu, Yb)

A Computational Exploration of Exohedrally Transition Metal Doped Si₉^4– Superatom Based Magnetic MSi₉M′ Clusters (M, M′ = Sc(II) to Cu(II))