Odd electrons in molecular chemistry, surface science, and solid state magnetism

Sheka, E. F.

doi:10.1002/qua.21480

Cited by 13 publications

(11 citation statements)

References 70 publications

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“…For the first time, it has been faced both experimentally and computationally when performing nanolithography and atomic manipulation on the silicon Si(111)(7 × 7) surface by scanning tunneling microscopy (STM). As became clear later, the silicon surface, full of dangling bonds, presents an extensive reservoir of unpaired electrons, which explains not only peculiarities of atomic manipulation on the surface but also ensures its metallic conductivity and magnetic properties …”

Section: The Collectivity Of Graphene Electron System and Chemical Momentioning

confidence: 99%

The uniqueness of physical and chemical natures of graphene: Their coherence and conflicts

Sheka

2014

Int J of Quantum Chemistry

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Molecular‐crystalline duality of graphene ensures a tight alliance of its physical and chemical natures, each of which is unique in its own way. The article examines the physical‐chemical harmony and/or confrontation in terms of the molecular theory of graphene. Chemistry that is consistent with graphene physics expectations involves: small mass of carbon atoms, which provides a lightweight material; sp2 configuration of the atoms valence electrons, ensuring a flat two‐dimensional structure of condensed benzenoid units; high strength of CC valence bonds responsible for exclusive mechanical strength. Chemistry that is in conflict with graphene physics expectations covers: radical character of graphene material; collective character of electronic system of graphene, preventing from localization of its response on any external impact; the molecular nature and topochemical character of graphene mechanics; the molecular nature of graphene magnetism. Each of the properties is a direct consequence of the odd electron correlation, on one hand, and ensures a high instability of graphene material, on the other. Electron correlation inhibition by deposition of graphene monolayers on substrates is seen as a promising way to solve the problem. © 2014 Wiley Periodicals, Inc.

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Section: The Collectivity Of Graphene Electron System and Chemical Momentioning

confidence: 99%

The uniqueness of physical and chemical natures of graphene: Their coherence and conflicts

Sheka

2014

Int J of Quantum Chemistry

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“…Optimism expressed in theoretical papers where fullerene Si 60 ,67 SiNts,58–60 and silicene52 were considered, is mainly due to that all the calculations were performed in the closed‐shell approximation (similar to RHF) so that the problem concerning weak interacting but strongly correlated odd electrons was not taken into account. The odd‐electron concept explains the failure of a controllable STM atom writing on the silicon surfaces as well 68. Dangling bonds of the surface atoms are just another appearance of odd electrons.…”

Section: Siliceous Sp2‐like Compounds In the Light Of The Electron Comentioning

confidence: 99%

Why sp²‐like nanosilicons should not form: Insight from quantum chemistry

Sheka

2012

Int J of Quantum Chemistry

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The odd‐electron molecular theory, which takes into account the electron correlation, has been applied for a comparative consideration of sp2 nanocarbons and their siliceous analogues. Four characteristic quantities that involve the energy misalignment, the number of effectively unpaired electrons, the squared spin value, and CC and SiSi chemical bond lengths have been suggested to classify the extent of the odd electron correlation in both families. Providing a considerable enlargement of the internuclear distances, the electron correlation in siliceous species is extremely strong thus resulting in complete radicalization of the species and proving the impossibility of their existence at ambient conditions in contrast to carboneous ones that are not so strong correlated. © 2012 Wiley Periodicals, Inc.

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“…The molecule edges are not terminated, and the DA N image map has a characteristic view with a distinct framing by edge atoms since the main part of the unpaired electrons is concentrated in this area. This map presents a typical chemical portrait of any graphene molecule and exhibits the exceptional role of the circumference area, which looks like a typical 'dangling bonds' icon [20]. At the same time, the ACS image map intensity in the basal plane is of ~0.3 e in average so that the basal plane should not be discounted when it comes to chemical modification of the molecule thus disproving the common idea of its chemical inertness.…”

Section: Molecular Theory Of Graphene Hydrogenationmentioning

confidence: 82%

Electrochemical Biosensors and Biofuel Cells Based on Graphene and Graphene Derivatives

Mahmood¹,

Ali²,

Milne³

et al. 2016

Graphene Science Handbook

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Abstract. The chapter is devoted to chemical uniqueness of graphene. In view of molecular theory, the latter is a consequence of benzenoid packing of carbon atoms, based on three neighbors to each carbon atom leaving the atom fourth valence electron (the odd one) on its own. Due to rather large C-C distances, the odd electrons of graphene molecules are correlated whereupon the molecules are radicalized and molecular chemistry of graphene is the chemistry of 'dangling bonds'. The chapter presents the description of the molecular-theory-dangling-bond view on graphene molecule hydrogenation and oxidation. Specific peculiarities of the graphene molecular chemistry related to size-dependent topochemical features are discussed, as well.

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Odd electrons in molecular chemistry, surface science, and solid state magnetism

Cited by 13 publications

References 70 publications

The uniqueness of physical and chemical natures of graphene: Their coherence and conflicts

The uniqueness of physical and chemical natures of graphene: Their coherence and conflicts

Why sp²‐like nanosilicons should not form: Insight from quantum chemistry

Electrochemical Biosensors and Biofuel Cells Based on Graphene and Graphene Derivatives

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Odd electrons in molecular chemistry, surface science, and solid state magnetism

Cited by 13 publications

References 70 publications

The uniqueness of physical and chemical natures of graphene: Their coherence and conflicts

The uniqueness of physical and chemical natures of graphene: Their coherence and conflicts

Why sp2‐like nanosilicons should not form: Insight from quantum chemistry

Electrochemical Biosensors and Biofuel Cells Based on Graphene and Graphene Derivatives

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Why sp²‐like nanosilicons should not form: Insight from quantum chemistry