The high stability of boron-doped lithium clusters Li5B, Li6B+/− and Li7B: A case of the phenomenological shell model

Tai, Truong Ba; Nguyen, Minh Tho

doi:10.1016/j.cplett.2010.02.036

Cited by 20 publications

(3 citation statements)

References 30 publications

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“…The lowest-energy geometries of pure Li n +1 clusters from our optimized results are in agreement with the results reported in the literature. − ,− The calculated ionization potential (IP) of the pure Li 3 cluster with a planar triangle structure in the present work is in good agreement with the result of the experiment (see Table ) . For pure lithium clusters, the 2D → 3D transition is found to occur in Li 5 in our calculations, in accordance with the previous calculations of Tai et al using the coupled-cluster theory CCSD(T)/complete basis set (CBS) methods based on DFT. , Moreover, the structural transition from the compact to hollow-cage structure is found at n = 8, which is in agreement with the results of Yepes et al . The optimized geometries reveal that VLi n clusters prefer 3D structures with the successive lithium atoms surrounding the central vanadium site.…”

Section: Resultssupporting

confidence: 91%

“…23 For pure lithium clusters, the 2D → 3D transition is found to occur in Li 5 in our calculations, in accordance with the previous calculations of Tai et al using the coupled-cluster theory CCSD(T)/complete basis set (CBS) methods based on DFT. 51,52 Moreover, the structural transition from the compact to hollow-cage structure is found at n = 8, which is in agreement with the results of Yepes et al 29 The optimized geometries reveal that VLi n clusters prefer 3D structures with the successive lithium atoms surrounding the central vanadium site. A single Liatom-capped structure of the VLi n−1 cluster is a dominant growth pattern.…”

Section: Resultssupporting

confidence: 87%

“…In addition, a considerable amount of work has been carried out on lithium clusters doped with an impurity atom, which can lead to fundamental changes in geometries, energy properties, and the bonding nature of lithium clusters. For example, the heterogeneous XLi n clusters doped with group IA elements with X = Na and K, − group IIA elements including beryllium BeLi n and magnesium MgLi n , group IIIA elements such as BLi n − and AlLi n , − and group IVA with X = C, Si, Ge, and Sn − have extensively been studied by many groups. These studies focused on the investigations of s-block and p-block element doped small lithium clusters; however, there have been few studies on lithium clusters doped with transition elements.…”

Section: Introductionmentioning

confidence: 99%

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Magnetic Superatoms in VLi_n (n = 1–13) Clusters: A First-Principles Prediction

Zhang

Feng

et al. 2013

J. Phys. Chem. A

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We demonstrated a first-principles investigation to search for magnetic superatoms in the vanadium-doped lithium clusters VLi(n) (n = 1-13). The stabilities of VLi(n) clusters were determined through geometrical and electronic optimizations. It is found that the growth pattern of VLi(n) in 3-space follows adding a Li atom capped on VLi(n-1) clusters. All doped clusters show larger relative binding energies compared with pure Li(n+1) partners and display tunable magnetic properties. When n = 8-13, the VLi(n) clusters adopt a cage-like structure with an endohedral V atom and are identified as superatoms with their magnetic moments successively decreasing from 5 to 0 μB. The isolated VLi8 superatom is emphasized due to its robust magnetic moment as well as high structural and chemical stability analogue of a single Mn(2+) ion. Molecular orbitals analysis shows that VLi8 has an electronic configuration of 1S(2)1P(6)1D(5), exhibiting Hund's filling rule of maximizing the spin-like atoms. Electronic shell structures of 1S(2) and 1P(6) are virtually unchanged in Li9 cluster as the V atom substitutes for the embedded Li atom, indicating that the electron-shell-closing model is valid for explaining its structures and stabilities. The results show that the tailored magnetic building blocks for nanomaterials can be formed by seeding magnetic dopants into alkali metal cluster cages.

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Section: Resultssupporting

confidence: 91%

Section: Resultssupporting

confidence: 87%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Magnetic Superatoms in VLi_n (n = 1–13) Clusters: A First-Principles Prediction

Zhang

Feng

et al. 2013

J. Phys. Chem. A

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Boron Embedded in Metal Iron Matrix as a Novel Anode Material of Excellent Performance

et al. 2018

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Boron, the most ideal lithium-ion battery anode material, demonstrates highest theoretical capacity up to 12 395 mA h g when forming Li B. Furthermore, it also exhibits promising features such as light weight, considerable reserves, low cost, and nontoxicity. However, boron-based materials are not in the hotspot list because Li B may only exist when B is in atomically isolated/dispersed form, while the aggregate material can barely be activated to store/release Li. At this time, an ingenious design is demonstrated to activate the inert B to a high specific capacity anode material by dispersing it in a Fe matrix. The above material can be obtained after an electrochemical activation of the precursors Fe B/Fe and B O /Fe. The latter harvests the admirable capacity, ultrahigh tap density of 2.12 g cm , excellent cycling stability of 3180 mA h cm at 0.1 A g (1500 mA h g ) after 250 cycles, and superlative rate capability of 2650 mA h cm at 0.5 A g , 2544 mA h cm at 1.0 A g , and 1696 mA h cm at 2.0 A g . Highly conductive matrix promoted reversible Li storage of boron-based materials might open a new gate for advanced anode materials.

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Electronic structure and thermochemical properties of silicon‐doped lithium clusters Li_nSi^0/+, n = 1–8: New insights on their stability

Tai

Nguyen

2012

J Comput Chem

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A theoretical investigation on small silicon-doped lithium clusters Li(n)Si with n = 1-8, in both neutral and cationic states is performed using the high accuracy CCSD(T)/complete basis set (CBS) method. Location of the global minima is carried out using a stochastic search method and the growth pattern of the clusters emerges as follows: (i) the species Li(n)Si with n ≤ 6 are formed by directly binding one Li to a Si of the smaller cluster Li(n-1)Si, (ii) the structures tend to have an as high as possible symmetry and to maximize the coordination number of silicon. The first three-dimensional global minimum is found for Li(4)Si, and (iii) for Li(7)Si and Li(8)Si, the global minima are formed by capping Li atoms on triangular faces of Li(6)Si (O(h)). A maximum coordination number of silicon is found to be 6 for the global minima, and structures with higher coordination of silicon exist but are less stable. Heats of formation at 0 K (Δ(f)H(0)) and 298 K (Δ(f)H(298)), average binding energies (E(b)), adiabatic (AIE) and vertical (VIE) ionization energies, dissociation energies (D(e)), and second-order difference in total energy (Δ(2)E) of the clusters in both neutral and cationic states are calculated from the CCSD(T)/CBS energies and used to evaluate the relative stability of clusters. The species Li(4)Si, Li(6)Si, and Li(5)Si(+) are the more stable systems with large HOMO-LUMO gaps, E(b), and Δ(2)E. Their enhanced stability can be rationalized using a modified phenomenological shell model, which includes the effects of additional factors such as geometrical symmetry and coordination number of the dopant. The new model is subsequently applied with consistency to other impure clusters Li(n)X with X = B, Al, C, Si, Ge, and Sn.

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The high stability of boron-doped lithium clusters Li5B, Li6B+/− and Li7B: A case of the phenomenological shell model

Cited by 20 publications

References 30 publications

Magnetic Superatoms in VLi_n (n = 1–13) Clusters: A First-Principles Prediction

Magnetic Superatoms in VLi_n (n = 1–13) Clusters: A First-Principles Prediction

Boron Embedded in Metal Iron Matrix as a Novel Anode Material of Excellent Performance

Electronic structure and thermochemical properties of silicon‐doped lithium clusters Li_nSi^0/+, n = 1–8: New insights on their stability

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The high stability of boron-doped lithium clusters Li5B, Li6B+/− and Li7B: A case of the phenomenological shell model

Cited by 20 publications

References 30 publications

Magnetic Superatoms in VLin (n = 1–13) Clusters: A First-Principles Prediction

Magnetic Superatoms in VLin (n = 1–13) Clusters: A First-Principles Prediction

Boron Embedded in Metal Iron Matrix as a Novel Anode Material of Excellent Performance

Electronic structure and thermochemical properties of silicon‐doped lithium clusters LinSi0/+, n = 1–8: New insights on their stability

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Magnetic Superatoms in VLi_n (n = 1–13) Clusters: A First-Principles Prediction

Magnetic Superatoms in VLi_n (n = 1–13) Clusters: A First-Principles Prediction

Electronic structure and thermochemical properties of silicon‐doped lithium clusters Li_nSi^0/+, n = 1–8: New insights on their stability