Geometries, stabilities, and electronic properties of small GanTi(0,±1) (n=1–10) clusters studied by density functional theory

Shi, Shunping; Liu, Yiliang; Deng, Banglin; Zhang, Chuanyu; Jiang, Gang

doi:10.1016/j.commatsci.2014.07.059

Cited by 16 publications

(4 citation statements)

References 42 publications

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“…The results show that their electronic structures highly couple with their geometric structures, and that only for size n = 66 the density of states can be well explained by spherical jellium model 19 . For Ga clusters, there have also been numerous theoretical works on revealing their structural and electronic properties, including Ga 1–6 , 20 Ga 2–8 , 21 Ga 1–5 Al, 22 Ga 1–10 Ti 0,±1 , 23 Ga 13 M (M = Li, Na, K, and Rb), 24 Ga 2–26 , 25 Ga 13–37 0,±1 , 26 and Ga 20–40. 27 However, so far, there are only a few studies on the pure and doped In clusters, such as In 2–15 0,±1 , 28 In 2–16 , 29 In 1–13 N, 30 In 1–10 N 2 , 31 and In 1–15 P 1–15 0,– , 32 and most of the confirmed structures are merely limited in the range of n = 2–16.…”

Section: Introductionmentioning

confidence: 98%

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Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: In_n⁻, In_nSi⁻, and In_nGe⁻ (n = 3–16)

et al. 2022

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The bonding and electronic properties of Inn−, InnSi−, and InnGe− (n = 3–16) clusters have been computationally investigated. An intensive global search for the ground‐state structures of these clusters were conducted using the genetic algorithm coupled with density functional theory (DFT). The ground‐state structures of these clusters have been identified through the comparison between simulated photoelectron spectra (PES) of the found lowest‐energy isomers and the experimentally measured ones. Doping semiconductor atom (Si or Ge) can significantly change the structures of the In clusters in most sizes, and the dopant prefers to be surrounded by In atoms. There are three structural motifs for InnX− (X = Si, Ge, n = 3–16), and the transition occurs at sizes n = 5 and 13. All InnSi− and InnGe− share the same configurations and similar electronic properties except for n = 8. Among all above studied clusters, In13− stands out with the largest vertical detachment energy (VDE), HOMO–LUMO gap, (Eb) and second order energy difference Δ2E due to its closed electronic shell of (1S)2(1P)6(1D)10(2S)2(1F)14(2P)6. Similarly, the neutral In12X (X = Si, Ge) clusters are also identified as superatoms but with electronic configuration of (1S)2(1P)6(2S)2(1D)10(1F)14(2P)6.

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Section: Introductionmentioning

confidence: 98%

“…Ga 1-6 , 20 Ga 2-8 , 21 Ga 1-5 Al, 22 Ga 1-10 Ti 0,±1 , 23 Ga 13 M (M = Li, Na, K, and Rb), 24 Ga 2-26 , 25 Ga 13-37 0,±1 , 26 and Ga 20-40. 27 However, so far, there are only a few studies on the pure and doped In clusters, such as In 2-15 0,±1…”

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confidence: 99%

Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: In_n⁻, In_nSi⁻, and In_nGe⁻ (n = 3–16)

et al. 2022

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“…By using genetic algorithm, Lazauskas et al [30] investigate the potential energy surface (PES) for small Ti n (n = 2-32) clusters. Sun et al Ga n Ti n (0, ±1) (n=1-10) [31].…”

Section: Introductionmentioning

confidence: 99%

Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters

Haichour

Mahtout

2022

J Mol Model

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We report a computational investigation of the electronic and magnetic properties of neutral Ti n+1 and FeTi n (n=1-10) clusters using ab-initio calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The best structures for Ti n+1 and FeTi n clusters are planar for size n<5, while from n = 5, they showed a compact three dimensional cage structure. For the best structures of the FeTi n clusters, the Fe atoms favors the peripheral position with highest coordination with the neighboring Ti atoms. The evolution as a function of the size of the average binding energies (Eb/atom) and HOMO-LUMO gaps of Ti n+1 and FeTi n (n=1-10) clusters are studied. The stability resultsshow that the Ti n+1 clusters have relatively higher stability than the FeTi n cluster with the same size. In addition, the vertical ionization potentials and electron a nities, chemical hardness and atomic magnetic moment of Ti n+1 and FeTi n (n=1-10) clusters are also investigated.

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“…All the time, TM element-doped clusters have attracted attention, because when a transition metal is encapsulated into clusters, some special phenomena appear, for example, when the Ti atom is doped to Ga n clusters, the average binding energies exhibit a sequence as Ga n Ti − > Ga n Ti + > Ga n Ti> Ga n+1 , and the HOMO-LUMO gaps of Ga n Ti clusters are distinctly higher than those of Ga n+1 clusters. [32] When the Nb atom is doped Ga n clusters, the results indicated the doping of Nb atom in gallium clusters improved the chemical activities. [33] Ni atom as a TM element, it is usually selected to dope the clusters.…”

Section: Introductionmentioning

confidence: 99%

Geometries, stabilities, and electronic properties analysis in In _n Ni ^(0,±1) clusters: Molecular modeling and DFT calculations ^*

et al. 2017

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Density functional theory (DFT) with the B3LYP method and the SDD basis set is selected to investigate In n Ni, In n Ni − , and In n Ni + (n = 1-14) clusters. For neutral and charged systems, several isomers and different multiplicities are studied with the aim to confirm the most stable structures. The structural evolution of neutral, cationic, and anionic In n Ni clusters, which favors the three-dimensional structures for n = 3-14. The main configurations of the In n Ni isomers are not affected by adding or removing an electron, the order of their stabilities is also nearly not affected. The obtained binding energy exhibits that the Ni-doped In 13 cluster is the most stable species of all different sized clusters. The calculated fragmentation energy and the second-order energy difference as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. The electronic properties including energy gap (E g ), adiabatic electron affinity (AEA), vertical electron detachment energy (VDE), adiabatic ionization potential energy (AIP), and vertical ionization potential energy (VIP) are studied. The total magnetic moments show that the different magnetic moments depend on the number of the In atoms for charged In n Ni. Additionally, the natural population analysis of In n Ni (0,±1) clusters is also discussed.

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Geometries, stabilities, and electronic properties of small GanTi(0,±1) (n=1–10) clusters studied by density functional theory

Cited by 16 publications

References 42 publications

Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: In_n⁻, In_nSi⁻, and In_nGe⁻ (n = 3–16)

Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: In_n⁻, In_nSi⁻, and In_nGe⁻ (n = 3–16)

Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters

Geometries, stabilities, and electronic properties analysis in In _n Ni ^(0,±1) clusters: Molecular modeling and DFT calculations ^*

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Geometries, stabilities, and electronic properties of small GanTi(0,±1) (n=1–10) clusters studied by density functional theory

Cited by 16 publications

References 42 publications

Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: Inn−, InnSi−, and InnGe− (n = 3–16)

Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: Inn−, InnSi−, and InnGe− (n = 3–16)

Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters

Geometries, stabilities, and electronic properties analysis in In n Ni (0,±1) clusters: Molecular modeling and DFT calculations *

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Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: In_n⁻, In_nSi⁻, and In_nGe⁻ (n = 3–16)

Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: In_n⁻, In_nSi⁻, and In_nGe⁻ (n = 3–16)

Geometries, stabilities, and electronic properties analysis in In _n Ni ^(0,±1) clusters: Molecular modeling and DFT calculations ^*