Structures and stabilities of sulfur clusters

Raghavachari, Krishnan; Rohlfing, Celeste McMichael; Binkley, J. Stephen

doi:10.1063/1.459583

Cited by 130 publications

(116 citation statements)

References 48 publications

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“…It seems to be less than a single bond. Intriguingly, the geometry is similar to those of the neutral free S 4 molecule with D 2h symmetry calculated by Raghavachari, 20 Jones, 23 and many other groups 5,28 ( Figure 2). Morokuma and co-workers have compared the optimized D 2h structures for the free S 4 , S 4 ¹ , S 4 2¹ with the S 4 unit in complex 1 and shown that the S 4 unit in 1 is close to the free S 4 ¹ anion radical by QCISD(T)/MC-311G(2d).…”

Section: ç Rectangular S 4 Species In Metal Complexessupporting

confidence: 49%

“…While, in the same year Raghavachari et al 20 reoptimized the D 2h structure at the MP2/6-31G* level and predicted the bond lengths as shown in Figure 2. They mentioned also that due to "the shallow nature of the bending potential energy surface," further work is necessary to predict conclusively which of two related structures (D 2h or C 2v ) is lower in energy.…”

Section: ç Neutral S 4 Moleculementioning

confidence: 99%

“…More than 30 crystalline allotropes have been prepared and characterized by X-ray diffraction, most of which are composed of homocyclic rings. 48 In the small allotropes, the structures of S 2 (D¨h), 48 S 3 (open C 2v ), 48 and S 5 (ring C s ) 20,49 are known, but that of S 4 has been not identified for many years. Recent theoretical study, however, is leading to clarification of the structure: S 4 has planar C 2v structure in the ground state and rectangular D 2h structure is in a low lying transition state as mentioned before.…”

Section: ç Conclusion and Outlookmentioning

confidence: 99%

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Chemistry of Tetrasulfur Including Mysterious Rectangular S4 Metal Complexes

Isobe¹

2011

Chemistry Letters

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Of eleven possible isomers for neutral S 4 , rectangular S 4 has been proposed theoretically as one of the most stable forms. There has, however, been no consensus as to the S 4 ground-state geometric structure despite much effort over recent years, because of the lack of direct structural information from experimental work due to lack of preparation in a pure state. The principal question is whether the ground-state geometry is rectangular D 2h or open planar C 2v . Our group found first rectangular S 4 in coordination compounds of Rh and Ir tetranuclear complexes as a ligand and disclosed mysterious rectangular S 4 by X-ray analysis and theoretical studies. Here, the newly developed chemistry of rectangular S 4 complexes together with the related tetrasulfur species is introduced both from experimental and theoretical view points. In addition, more accurate argument of the principal question mentioned above is also described using results obtained from recent high-level theoretical calculations.

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Section: ç Rectangular S 4 Species In Metal Complexessupporting

confidence: 49%

Section: ç Neutral S 4 Moleculementioning

confidence: 99%

Section: ç Conclusion and Outlookmentioning

confidence: 99%

See 1 more Smart Citation

Chemistry of Tetrasulfur Including Mysterious Rectangular S4 Metal Complexes

Isobe¹

2011

Chemistry Letters

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“…Similar structural features of small pure sulfur clusters were found by others at the same level of theory. [26][27][28] The stable S 8 conformation exhibits a crown-like shape (Fig. 2).…”

Section: S N (N=348)mentioning

confidence: 99%

Fullerene-like CSx: A first-principles study of synthetic growth

Goyenola

Gueorguiev

Stafström

et al. 2011

Chemical Physics Letters

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Fullerene-Like (FL) sulpho-carbide (CS x ) compounds have been addressed by first principles calculations. Geometry optimization and cohesive energy results are presented for the relative stability of precursor species such as C 2 S, CS 2 , and C 2 S 2 in isolated form.The energy cost for structural defects, arising from the substitution of C by S is also reported. Similar to previously synthesized FL-CN x and FL-CP x compounds, the pentagon, the double pentagon defects as well as the Stone-Wales defects are confirmed as energetically feasible in CS x compounds.

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“…These defective parts may also bring magnetism into the 2D system. For instance, the free Mo clusters are famous for their tunable magnetism [55,56], and the S clusters for their abundant geometric structures [57]. Thus, using clusters composed of compositional elements as the dopants is another strategy to find the ILC magnetism [58].…”

Section: Introductionmentioning

confidence: 99%

Introducing Magnetism into 2D Nonmagnetic Inorganic Layered Crystals: A Brief Review from First-Principles Aspects

et al. 2018

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Pioneering explorations of the two-dimensional (2D) inorganic layered crystals (ILCs) in electronics have boosted low-dimensional materials research beyond the prototypical but semi-metallic graphene. Thanks to species variety and compositional richness, ILCs are further activated as hosting matrices to reach intrinsic magnetism due to their semiconductive natures. Herein, we briefly review the latest progresses of manipulation strategies that introduce magnetism into the nonmagnetic 2D and quasi-2D ILCs from the first-principles computational perspectives. The matrices are concerned within naturally occurring species such as MoS 2 , MoSe 2 , WS 2 , BN, and synthetic monolayers such as ZnO and g-C 2 N. Greater attention is spent on nondestructive routes through magnetic dopant adsorption; defect engineering; and a combination of doping-absorbing methods. Along with structural stability and electric uniqueness from hosts, tailored magnetic properties are successfully introduced to low-dimensional ILCs. Different from the three-dimensional (3D) bulk or zero-dimensional (0D) cluster cases, origins of magnetism in the 2D space move past most conventional physical models. Besides magnetic interactions, geometric symmetry contributes a non-negligible impact on the magnetic properties of ILCs, and surprisingly leads to broken symmetry for magnetism. At the end of the review, we also propose possible combination routes to create 2D ILC magnetic semiconductors, tentative theoretical models based on topology for mechanical interpretations, and next-step first-principles research within the domain.

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Structures and stabilities of sulfur clusters

Cited by 130 publications

References 48 publications

Chemistry of Tetrasulfur Including Mysterious Rectangular S4 Metal Complexes

Chemistry of Tetrasulfur Including Mysterious Rectangular S4 Metal Complexes

Fullerene-like CSx: A first-principles study of synthetic growth

Introducing Magnetism into 2D Nonmagnetic Inorganic Layered Crystals: A Brief Review from First-Principles Aspects

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