Comprehensive Survey of the Structures of C4, C4−, and C4+ Clusters

Wang, Zerong Daniel; Withey, Paul

doi:10.1002/slct.201801831

Cited by 5 publications

(3 citation statements)

References 55 publications

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“…Does this reflect a basis set problem? Possibly, but caution must be exercised, especially when one recalls the long debates on the structure of

C_{4}

based on experimental EPR results, infrared spectroscopy and Coulomb explosion, as well as theoretical calculations, which prompted a comprehensive survey [92] where 37 possible geometries for the neutral

C_{4}

, and 24 for its anions (plus 27 for its cations) are reported at MP2 and DFT/B3LYP levels of theory. Indeed, we have also reported an accurate study [93] of both the singlet and lowest triplet states of

C_{4}

, jointly with a global DMBE (double many‐body expansion [93]) PES for the triplet, where both linear and nonlinear structures are visible.…”

Section: Resultsmentioning

confidence: 99%

Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond

Varandas

2024

Int J of Quantum Chemistry

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Using the concept of quasi‐molecule (“tile”) and the database of quasi‐molecules embedded on a parent molecule, it is discussed whether the latter can attain linear form or otherwise. Besides anew accurate optimization of all tiles (quasi‐triatomics) at various levels of ab initio theory and basis‐sets, the nature of the predicted stationary points for the title parent molecules is probed through a priori calculations here too reported. Also discussed is the common rule that even‐ anions are linear while odd‐numbered ones tend to have nonlinear isomers. The reported quasi‐molecule approach is general, and allow the prediction of linearity or otherwise of the parent systems prior to calculations on them. When based on an extension of the bisection method (Varandas, Int. J. Quantum Chem. 2023, 123, e27036.), it is easy to use even for large parent molecules, as illustrated for neutral and anionic carbon clusters with .

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“…Does this reflect a basis set problem? Possibly, but caution must be exercised, especially when one recalls the long debates on the structure of

C_{4}

C_{4}

C_{4}

, jointly with a global DMBE (double many‐body expansion [93]) PES for the triplet, where both linear and nonlinear structures are visible.…”

Section: Resultsmentioning

confidence: 99%

Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond

Varandas

2024

Int J of Quantum Chemistry

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“…the value of I D /I G is approximately equal to 1 by calculation, indicating the local graphitization of the sample. [21] The XPS spectra was also tested for S3 and the results is shown in Figure 6. The two peaks with binding energies being 284.8 and 533.4 eV can be assigned to C 1s and O 1s spectra.…”

Section: Resultsmentioning

confidence: 99%

Formation of High Surface Area Hierarchical Porous Carbon Via a Novel Two Step Activation Process for Fast Supercapacitors

Xing

et al. 2020

ChemistrySelect

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Produce of hierarchical porous carbon (HPC) materials that process hierarchical structure, high specific surface area and large pore volume is still a global challenge. Here we develop a novel sample two‐step activation method, which introduces Ca(OH)2 at the first step to produce the meso‐macro porous structure and KOH at the second step to create micropores, to synthesize hierarchical porous carbon using tannin extract as processor. Benefited from this method, the synthesized HPC exhibits the specific surface area of 1996.9 cm2 g−1, pore volume of 1.09 cm3 g−1, and hierarchical porous structure with micro‐meso‐macro pores. The prepared HPC with well‐developed mesopores and micropores can provides ideal channels for ion diffusion with low migration resistances, enabling an excellent power density and cycling stability for supercapacitors, and it exhibits the specific capacitance of 248 F g−1 at 5 A g−1 and maintained at 228 F g−1 at 20 A g−1. Tannin extract is cheap, easy to obtain and environmentally friendly, combined with the excellent electrochemical performances and the well‐developed two‐step method, provides a new idea for the preparation of HPC for high performance supercapacitor.

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“…[13] Considerable efforts have been devoted to optimize the photo/electro catalytic activities of MoS 2 nanostructures. For example, incorporating other atoms into MoS 2 nanostructures, [14][15][16][17] constructing rich defective MoS 2 [18,19] and coupling MoS 2 with other nanomaterials [20,21,22] have been adopted to optimizing the catalytic performance of MoS 2 nanomaterials. Despite these achievements, most of the reported MoS 2 nanomaterials are ultrathin nanosheets because of the layered structure consisted of covalently bonded S-Mo-S.…”

Section: Introductionmentioning

confidence: 99%

3D Hierarchical N, O Co–Doped MoS₂/NiO Hollow Microspheres as Reusable Catalyst for Nitrophenols Reduction

Chen

et al. 2019

ChemistrySelect

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The exploitation of efficient noble metal free catalyst for nitrophenols is of great importance. Herein, 3D hierarchical N, O‐MoS2/NiO hollow microspheres have been successfully prepared via a facile hydrothermal method. Characterizations reveal that the as‐obtained hollow microspheres were assembled by amorphous N, O co‐doped MoS2 and NiO nanosheets. Catalytic experiments show that the hollow microspheres displayed remarkably enhanced catalytic activity for 2, 3, 4‐nitrophenol reduction with the kapp reaching 1.72 min−1 for 4‐nitrophenol, among the best reported non‐noble metal catalysts. The greatly enhanced catalytic activity is attributed to the synergistic effects of abundant exposed catalytic edge sites, intimate P−N heterojunction between NiO and N, O‐MoS2, as well as the hollow porous structure. Moreover, the recovered N, O‐MoS2/NiO hollow microspheres can be reused in successive 8 cycles without much losing its activity. These results suggest that the novel N, O‐MoS2/NiO hollow microspheres had significant application potential for wastewater treatment.

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Comprehensive Survey of the Structures of C₄, C₄⁻, and C₄⁺ Clusters

Cited by 5 publications

References 55 publications

Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond

Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond

Formation of High Surface Area Hierarchical Porous Carbon Via a Novel Two Step Activation Process for Fast Supercapacitors

3D Hierarchical N, O Co–Doped MoS₂/NiO Hollow Microspheres as Reusable Catalyst for Nitrophenols Reduction

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Comprehensive Survey of the Structures of C4, C4−, and C4+ Clusters

Cited by 5 publications

References 55 publications

Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond

Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond

Formation of High Surface Area Hierarchical Porous Carbon Via a Novel Two Step Activation Process for Fast Supercapacitors

3D Hierarchical N, O Co–Doped MoS2/NiO Hollow Microspheres as Reusable Catalyst for Nitrophenols Reduction

Contact Info

Product

Resources

About

Comprehensive Survey of the Structures of C₄, C₄⁻, and C₄⁺ Clusters

3D Hierarchical N, O Co–Doped MoS₂/NiO Hollow Microspheres as Reusable Catalyst for Nitrophenols Reduction