Probing the structural and electronic properties of anionic europium-doped silicon clusters by density functional theory and comparison of experimental photoelectron spectroscopy

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

doi:10.1016/j.chemphys.2020.110918

Cited by 14 publications

(5 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, being the earth’s most abundant element, has not been left behind in this context and has been reported to participate in distinctive or multiple bonding with itself as well as with other heavier elements. − At the quantum confinement phase space, it has been one of the most widely studied systems both experimentally as well as computationally. − ,, While, experimentally, Si has been evidenced to bond with several main group elements such as boron, carbon, nitrogen, oxygen, etc., a bond with the Be atom is one of the most unprecedented ones so far. While its high ionization potentials and small size result in Be forming covalent bonds with many elements, B–Si bonds are quite rare.…”

Section: Introductionmentioning

confidence: 99%

“…34−36 At the quantum confinement phase space, it has been one of the most widely studied systems both experimentally as well as computationally. [36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54]68,69 While, experimentally, Si has been evidenced to bond with several main group elements such as boron, carbon, nitrogen, oxygen, etc., a bond with the Be atom is one of the most unprecedented ones so far. While its high ionization potentials and small size result in Be forming covalent bonds with many elements, B−Si bonds are quite rare.…”

Section: ■ Introductionmentioning

confidence: 99%

Understanding the Stability of an Unprecedented Si–Be Bond within Quantum Confinement

2023

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As of today, the Si–Be bond remains underexplored in the literature, and therefore its anomalous behavior continues to be an unsolved puzzle to date. Therefore, the present study aims at evaluating the integrity of an unprecedented Si–Be bond within quantum confinement. To accomplish this, first-principles-based calculation are performed on Be-doped silicon clusters with atomic sizes 6, 7, and 10. Silicon clusters are sequentially doped with one, two, and three Be atoms, and their thermal response is registered in the temperature range of 200–1500 K, which discloses several research findings. During the course of the simulations, the clusters face various thermal events such as solid cluster phase, rapid structural metamorphosis, and fragmentation. Si–Be nanoalloy clusters are noted to be thermally stable at lower temperatures (200–700 K); however, they begins to disintegrate earlier at a temperature as low as 800 K. This lower stability is attributed to the weak nature of Si and Be heteroatomic interactions, which is corroborated from the structural and electronic property analysis of the doped clusters. In addition to this, the performance of Be-doped clusters at finite temperatures is also compared with the thermal response of two other popular systems, viz., C- and B-doped silicon clusters.

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Probing the structural and electronic properties of anionic europium-doped silicon clusters by density functional theory and comparison of experimental photoelectron spectroscopy

Cited by 14 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

Understanding the Stability of an Unprecedented Si–Be Bond within Quantum Confinement

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