Stretching and Breaking of Chemical Bonds, Correlation of Electrons, and Radical Properties of Covalent Species

Sheka, E. F.

doi:10.1016/bs.aiq.2014.07.005

Cited by 29 publications

(34 citation statements)

References 58 publications

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“…8 shows the result of the RHF and UHF application to a set of 28 spin orbitals in the vicinity of the HOMO-LUMO gaps of both molecules. When comparing it with the data for C 60 and (5, 5) NGr [25], the outward effect in the cases of both carbon and silicon molecules is quite common. Thus, high degeneracy for the RHF states of both fullerenes, caused by their I h symmetry, is evidently removed.…”

Section: Uhf-based Determination Of a So Soc Constant Of Siliceous Spmentioning

confidence: 92%

“…Concerning sp 2 siliceous molecules, we meet the spin effects first when looking for disilene molecules. Based on the data of a scrupulous study of the issue [25], Fig. 3 presents N D (R) graphs related to the dissociation of ethylene, silaethylene (or silaethene), disilene and disilane molecules.…”

Section: Peculiarities Of the N D (R) Graphs Of C=c Si=c And Si=si mentioning

confidence: 99%

“…To be confident in the correctness of the techniques application it is necessary to verify that the studied system is a closed-shell one. Graphene and silicene are open-shell systems, which is caused by length of the relevant C=C and Si=Si bonds [25]. Since the latter constitute the majority of the Si 2 BN species another situation should be hardly expected in this case.…”

Section: Last News On New One-atom Thick 2d Silicene-based Materials Smentioning

confidence: 99%

“…Consequently, the evaluation of SOC parameters acquires a virtual character as well. To be in line with the procedure applied to carbonaceous species [25] we have selected fullerene Si 60 and (5, 5) NSil molecule to look at the splitting of spin orbital energies when they are considered in the RHF and UHF approaches. Fig.…”

Section: Uhf-based Determination Of a So Soc Constant Of Siliceous Spmentioning

confidence: 99%

“…In the case of (5, 5) molecules it is less evident due to not so vivid degeneracy of the RHF states. As for the a 50 constant values, in the case of silicon molecules, they are obtained by following the Lande interval rule [25] and fill the interval of 9 meV -194 meV and 4 meV -210 meV for the considered spin orbitals of Si 60 and (5, 5) NSil, respectively. As well as in the case of carbonaceous molecules, the values involve the energy splitting caused by lowered symmetry in the UHF states.…”

Section: Uhf-based Determination Of a So Soc Constant Of Siliceous Spmentioning

confidence: 99%

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Silicene is a phantom material

Sheka¹

2016

Nanosystems: Phys. Chem. Math.

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The paper presents a comparative consideration of sp 2 nanocarbons and their silicon and higher tetrels analogues from the viewpoint of the spin molecular theory taking into account the electron correlation in open-shell molecules. High radicalization of silicene and quantum instability of flat honeycomb 2D structures of germanene and stanene make all the species phantom materials leaving graphene the only one-atom thick 2D solid free of the crucial restrictions.

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Section: Uhf-based Determination Of a So Soc Constant Of Siliceous Spmentioning

confidence: 92%

Section: Peculiarities Of the N D (R) Graphs Of C=c Si=c And Si=si mentioning

confidence: 99%

Section: Last News On New One-atom Thick 2d Silicene-based Materials Smentioning

confidence: 99%

Section: Uhf-based Determination Of a So Soc Constant Of Siliceous Spmentioning

confidence: 99%

Section: Uhf-based Determination Of a So Soc Constant Of Siliceous Spmentioning

confidence: 99%

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Silicene is a phantom material

Sheka¹

2016

Nanosystems: Phys. Chem. Math.

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Application and prospects of interface engineering in energy storage and conversion of graphdiyne‐based materials

An,

Zhang,

Wang

et al. 2024

EcoEnergy

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A new carbon allotrope, graphdiyne (GDY) has great promise for future use. Much interest was piqued when it was initially prepared in 2010. GDY is made up of sp‐ and sp2‐hybridized carbon atoms. It has a one‐atom thick two‐dimensional structure and many interesting and useful qualities, such as strong chemical bonds, super‐large π structures, the ability to change from an alkyne to an alkene, and can be grown on any surface. GDY has become one of the frontier hotspots in chemistry and materials science, with original research achievements in energy conversion and storage, catalysis, intelligent information, life sciences constantly emerging and so on, showing revolutionary performance. In electrochemical cells, the electrode interface content not only accounts for a small proportion in the entire electrode system but it also plays a crucial role, affecting the efficiency, lifespan, power performance, and safety performance of the battery. In view of this, the intrinsic properties of GDY have been thoroughly analyzed, and a new GDY‐based electrochemical interface has been proposed by combining the key problems of electrochemical interfaces in electrochemical energy storage and conversion. This has led to new understanding and insights to address many critical scientific issues. In this review, the structure, characteristics, and applications of GDY in interface engineering are presented. In particular, recent advances in GDY and its aggregates in energy storage and conversion are summarized and discussed.

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DC24: A new density coherence functional for multiconfiguration density‐coherence functional theory

Zhang,

Shu,

Truhlar

2024

J Comput Chem

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In this study, we explored several alternative functional forms to construct more accurate and more physical density coherence (DC) functionals for multiconfiguration density‐coherence functional theory. Each functional is parameterized against the same database as used in our previous work. The best DC functional, which is called DC24, has a more physical interpretation, and—as a side benefit—it also has a mean unsigned error of 1.73 kcal/mol, which is a 9% improvement as compared to the previous functional. The article also contains a new definition of the unpaired electron density, which may be useful in other contexts as well.

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Stretching and Breaking of Chemical Bonds, Correlation of Electrons, and Radical Properties of Covalent Species

Cited by 29 publications

References 58 publications

Silicene is a phantom material

Silicene is a phantom material

Application and prospects of interface engineering in energy storage and conversion of graphdiyne‐based materials

DC24: A new density coherence functional for multiconfiguration density‐coherence functional theory

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