Theoretical Investigation of Stable Structures of Ge&lt;SUB&gt;6&lt;/SUB&gt; Clusters with Various Negative Charges

Kikuchi, H.; Takahashi, Masae

doi:10.2320/matertrans.47.2624

Cited by 4 publications

(6 citation statements)

References 26 publications

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“…In this paper, we have summarized and extended our findings presented in [12,13,29,51]. The goal has been to design the aromatic and planar hexagons of silicon and germanium without the coordination of metal atoms over the ring.…”

Section: Discussionmentioning

confidence: 99%

“…This means that Ge 6 2-has the closo form which agrees with the prediction of Wade's rule and the result of Si 6 2-. We have systematically investigated the stable structures of anionic Ge 6 clusters [13]. A common feature for anionic germanium and silicon clusters is that both anions have preferable structures according to Wade's rule.…”

Section: Scheme VI Closomentioning

confidence: 99%

“…Planar hexasilylhexasilacyclohexene anions (Si 12 ) containing Si 6 -ring system of approximate D 6h symmetry was obtained in unusual Zintl phase (Ca 7 Mg 7.5± Si 14 ) with metallic conductivity [11], but the Si 6 ring is nonaromatic. The first flat aromatic D 6h -symmetric Si 6 and Ge 6 rings with six  electrons were computationally designed by us as polyanionic clusters [12,13].…”

Section: Introductionmentioning

confidence: 99%

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Polyanionic Hexagons: X6n– (X = Si, Ge)

Takahashi

2010

Symmetry

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Abstract:The paper reviews the polyanionic hexagons of silicon and germanium, focusing on aromaticity. The chair-like structures of hexasila-and hexagermabenzene are similar to a nonaromatic cyclohexane (CH 2 ) 6 and dissimilar to aromatic D 6h -symmetric benzene (CH) 6 , although silicon and germanium are in the same group of the periodic table as carbon. Recently, six-membered silicon and germanium rings with extra electrons instead of conventional substituents, such as alkyl, aryl, etc., were calculated by us to have D 6h symmetry and to be aromatic. We summarize here our main findings and the background needed to reach them, and propose a synthetically accessible molecule.

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Section: Discussionmentioning

confidence: 99%

Section: Scheme VI Closomentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Polyanionic Hexagons: X6n– (X = Si, Ge)

Takahashi

2010

Symmetry

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“…A central bowl-shaped aromatic Ge 6 fragment played an important role in connecting the two aromatic [Ge 9 ] units in Ge 24 4– . It has been predicted that Ge 6 4– has a pentagonal pyramidal structure, whereas Ge 6 6– has a hexagonal structure . The study on the interaction of Ge 6 4– with manganese oxides is interesting because this may facilitate the exploration of some high-valent manganese oxide complexes.…”

Section: Introductionmentioning

confidence: 99%

Photoelectron Spectroscopy and Theoretical Studies of Ge₆MnO^– Cluster with a Mn^V≡O Unit Interacting with a Double Aromatic Ge₆^4– Ligand

Zhao

et al. 2022

Inorg. Chem.

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The structures and chemical bonding of Ge6MnO– are investigated using anion photoelectron spectroscopy and theoretical calculations. The lowest energy structure of Ge6MnO– is found to have a C5v symmetric structure with an O atom attached to a pentagonal bipyramidal MnGe6. Chemical bonding analyses reveal that Ge6MnO– can be considered as a [MnVO]3+[Ge6 4–] complex with two unpaired 3d electrons on Mn. The Ge6 4– ligand is highly stable in Ge6MnO– and exhibits double aromaticity with 10 delocalized σ electrons and 6 delocalized π electrons. Our calculations show that the Ge6 4– ligand could also form [CrIVO]2+[Ge6 4–] in Na2Ge6CrO and [FeIVO]2+[Ge6 4–] in Na2Ge6FeO. The results suggest the possibility of designing and synthesizing a series of stable high-valent metal oxide anionic species with the composition [MO]n+[Ge6 4–] in the gas phase or in the salt-stabilized bulk solid materials.

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“…In this work, we studied germanium clusters. During the last four decades, pure and doped germanium clusters have been intensively studied experimentally [4][5][6][7][8][9][10] and theoretically [11][12][13][14][15][16][17] . Zhao and Wang [18] studied geometries, stabilities and electronics properties of FeGe n (n = 9-16) clusters.…”

Section: Introductionmentioning

confidence: 99%

First principles study of structural, electronic and magnetic properties of SnGe _n ^{(0, ±1)} ( n = 1–17) clusters

Djaadi¹,

Aiadi²,

Mahtout³

2018

J. Semicond.

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The structures, relative stability and magnetic properties of pure Ge n+1 , neutral cationic and anionic Sn-Ge n (n = 1-17) clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Ge n+1 and SnGe n (0, ±1) clusters tend to adopt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGe n clusters when n < 12 and occupied a core position for n > 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO-LUMO gaps and second-order differences in energy of the pure Ge n+1 and SnGe n clusters in their ground state are calculated and analyzed. All isomers of neutral SnGe n clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μ b . The total (DOS) and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

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Theoretical Investigation of Stable Structures of Ge<SUB>6</SUB> Clusters with Various Negative Charges

Cited by 4 publications

References 26 publications

Polyanionic Hexagons: X6n– (X = Si, Ge)

Polyanionic Hexagons: X6n– (X = Si, Ge)

Photoelectron Spectroscopy and Theoretical Studies of Ge₆MnO^– Cluster with a Mn^V≡O Unit Interacting with a Double Aromatic Ge₆^4– Ligand

First principles study of structural, electronic and magnetic properties of SnGe _n ^{(0, ±1)} ( n = 1–17) clusters

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Theoretical Investigation of Stable Structures of Ge<SUB>6</SUB> Clusters with Various Negative Charges

Cited by 4 publications

References 26 publications

Polyanionic Hexagons: X6n– (X = Si, Ge)

Polyanionic Hexagons: X6n– (X = Si, Ge)

Photoelectron Spectroscopy and Theoretical Studies of Ge6MnO– Cluster with a MnV≡O Unit Interacting with a Double Aromatic Ge64– Ligand

First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

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Photoelectron Spectroscopy and Theoretical Studies of Ge₆MnO^– Cluster with a Mn^V≡O Unit Interacting with a Double Aromatic Ge₆^4– Ligand

First principles study of structural, electronic and magnetic properties of SnGe _n ^{(0, ±1)} ( n = 1–17) clusters