A density matrix renormalization group investigation on the electronic states of <scp>MnGen</scp>−/0/+ (n = 1–3) clusters

Tran, Quoc Tri

doi:10.1002/qua.26619

Cited by 13 publications

(2 citation statements)

References 63 publications

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“…In the last decades, the structures and properties of manganese–germanium clusters have aroused the research interests of both experimental and theoretical chemists. To date, most of the studies on the manganese–germanium clusters are focused on the germanium clusters doped with single and double Mn atoms. − As pure germanium tends to form three-dimensional structures through sp 3 hybridization, it is difficult for germanium to form planar rings. In Mn-doped germanium cluster systems, some bipyramidal structures featuring planar four- and five-membered rings have been identified, including MnGe 5 with a Ge 4 four-membered ring, MnGe 6 –/0 with Ge 5 five-membered rings, , MnGe 12 with two MnGe 6 pentagonal bipyramids containing two Ge 5 five-membered rings, Mn 2 Ge 4 – (C 2v , 10 A 2 ) with a Mn 2 Ge 2 four-membered ring, and Mn 2 Ge 5 (C 2v , 11 B 2 ) with a Mn 2 Ge 3 five-membered ring .…”

Section: Introductionmentioning

confidence: 99%

Hexagonal Bipyramidal Mn₃Ge₅ Cluster and Its One-Dimensional Ferrimagnetic Sandwich Nanowire: Mn₃Ge₃ Rings as Structural Motifs

Zhao,

Xu,

Farooq

et al. 2024

Inorg. Chem.

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Bipyramidal structures featuring planar rings serve as potential building blocks for one-dimensional (1D) nanostructures. Pure Ge atoms typically prefer to form three-dimensional rather than planar structures. Although a few-metal-doped bipyramids with pure Ge planar rings are predicted for constructing Ge-based 1D nanostructures, there is limited knowledge about those with both Ge and doped atoms on the same planar rings. Here, we report a hexagonal bipyramidal Mn3Ge5 cluster containing a Mn3Ge3 six-membered ring with the potential to construct a 1D germanium-based nanostructure. We investigated the structures and properties of Mn3Ge5 –/0 using anion photoelectron spectroscopy and theoretical calculations. Mn3Ge5 – has a C3v symmetric distorted hexagonal bipyramidal structure, while Mn3Ge5 has a C2v symmetric hexagonal bipyramidal structure. Chemical bonding analyses show that Mn3Ge5 – could be considered as a [Mn3]V[Ge5]6– complex. First-principles calculations indicate that Mn3Ge5 may be used to construct a 1D ferrimagnetic [Mn3Ge5]∞ nanostructure.

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Section: Introductionmentioning

confidence: 99%

Hexagonal Bipyramidal Mn₃Ge₅ Cluster and Its One-Dimensional Ferrimagnetic Sandwich Nanowire: Mn₃Ge₃ Rings as Structural Motifs

Zhao,

Xu,

Farooq

et al. 2024

Inorg. Chem.

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“…In this work, we investigate the electron states of NbSi n –/0/+ ( n = 1–3) clusters using density functional theory (DFT), CASPT2, and the DMRG-CASPT2 methods. With an ability to expand the active space to around 28 orbitals, the DMRG-CASPT2 method is known as an appropriate method for determining the energies of the electronic states of transition-metal-containing compounds. − The DMRG-CASPT2 calculations are expected to provide highly accurate energies for all the relevant electronic states of NbSi n –/0/+ ( n = 1–3) clusters. Electron detachment energies are estimated for the anionic and neutral clusters.…”

Section: Introductionmentioning

confidence: 99%

Electron Detachments of NbSi_n^–/0 (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Tran

2023

J. Phys. Chem. A

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The electronic states of NbSi n –/0/+ (n = 1–3) clusters have been explored using the state-of-the-art DMRG-CASPT2 method with relatively large active spaces. The leading configurations, bond distances, vibrational frequencies, and relative energies of the low-lying states were identified. Electron detachment energies of the anionic cluster and ionization energies of the neutral clusters were reported at the DMRG-CASPT2 level. The ground states of the NbSi n –/0/+ (n = 1–3) clusters were predicted as the 3Δ, 4Π, and 5Π states of the linear NbSi–/0/+, the 3A2, 4B1, and 3B1 states of cyclic NbSi2 –/0/+, and the 1A′, 2A′, and 3A″ states of tetrahedral NbSi3 –/0/+ isomers. The first feature in the photoelectron spectrum of NbSi– was attributed to the transitions from the anionic 3Δ ground state to the neutral 4Π, 4Δ, and 4Φ states, whereas the second feature was assigned to the transitions to the neutral 2Δ, 2Σ+, and 2Φ states. The first band in the photoelectron spectrum of NbSi3 – was ascribed to the transition from the anionic 1A′ ground state to the neutral 12A′ and 12A″ states; the second band was attributed to the transitions to 22A′, 22A″, and 32A′ states; and the third band was assigned to the transition to 32A′ states.

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Geometric evolution, electronic structure, and vibrational properties of ScGe_n⁻ (n = 6–17) anion clusters: A DFT insight

Wang

Yang

Lin

2022

Int J of Quantum Chemistry

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A comparison of theoretical and experimental properties is the most effective strategy for determining the global minimum (GM) because there is no experimental method to directly test the GM structure of clusters by now. The molecular and electronic structures and properties of Sc-doped germanium anion clusters were explored via quantum chemistry calculations using mPW2PLYP scheme and unprejudiced structural searching technique ABCluster. Isomers are determined by ABCluster structural searches, followed by reoptimization of a great number of candidate geometries. The simulated photoelectron spectra for the GM structures match with those measured in experiment, suggesting that the current most stable structures are existence in the experiment. The molecular structural evolution modes appear as follows: as the cluster size n increases, the growth patterns are from the Sc-linked geometry (n = 10, 11) in which the Sc atom acts as a linker (Sc atom connects two Ge sub-clusters) to the Sc-encapsulated form (n = 13-17) in which the Sc atom is settled in the core of the Ge-cage framework. Besides, the properties including stability, HOMO-LUMO gap, charge transfer, IR, Raman, and UV-Vis spectra were calculated. The Raman spectra are red-shifted from the Sc-linked to Sc-encapsulated configurations. The analyses of stability, HOMO-LUMO gap, and UV-Vis spectra revealed that the ScGe 16 À nanocluster could be the most suitable building block for further development as potential optoelectronic materials such as solar cell.

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A density matrix renormalization group investigation on the electronic states of MnGe_n^−/0/+ (n = 1–3) clusters

Cited by 13 publications

References 63 publications

Hexagonal Bipyramidal Mn₃Ge₅ Cluster and Its One-Dimensional Ferrimagnetic Sandwich Nanowire: Mn₃Ge₃ Rings as Structural Motifs

Hexagonal Bipyramidal Mn₃Ge₅ Cluster and Its One-Dimensional Ferrimagnetic Sandwich Nanowire: Mn₃Ge₃ Rings as Structural Motifs

Electron Detachments of NbSi_n^–/0 (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Geometric evolution, electronic structure, and vibrational properties of ScGe_n⁻ (n = 6–17) anion clusters: A DFT insight

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A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clusters

Cited by 13 publications

References 63 publications

Hexagonal Bipyramidal Mn3Ge5 Cluster and Its One-Dimensional Ferrimagnetic Sandwich Nanowire: Mn3Ge3 Rings as Structural Motifs

Hexagonal Bipyramidal Mn3Ge5 Cluster and Its One-Dimensional Ferrimagnetic Sandwich Nanowire: Mn3Ge3 Rings as Structural Motifs

Electron Detachments of NbSin–/0 (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Geometric evolution, electronic structure, and vibrational properties of ScGen− (n = 6–17) anion clusters: A DFT insight

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A density matrix renormalization group investigation on the electronic states of MnGe_n^−/0/+ (n = 1–3) clusters

Hexagonal Bipyramidal Mn₃Ge₅ Cluster and Its One-Dimensional Ferrimagnetic Sandwich Nanowire: Mn₃Ge₃ Rings as Structural Motifs

Hexagonal Bipyramidal Mn₃Ge₅ Cluster and Its One-Dimensional Ferrimagnetic Sandwich Nanowire: Mn₃Ge₃ Rings as Structural Motifs

Electron Detachments of NbSi_n^–/0 (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Geometric evolution, electronic structure, and vibrational properties of ScGe_n⁻ (n = 6–17) anion clusters: A DFT insight