Atomic Chirality and a Materials Revolution

Yeom, Jihyeon

doi:10.1021/accountsmr.1c00059

Cited by 10 publications

(6 citation statements)

References 20 publications

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“…The spin currents Iα and Iβ for electrons with spins α and β are proportional to the product of the concentration of moving electrons with a given spin cα and cβ and the probabilities τ of electron's tunneling through chiral potential barriers formed by the tubule. It is known that τ↑↑ for parallel orientation of the chirality and spin vectors is greater than τ↑↓ for the case of the antiparallel orientation of these vectors [57][58][59][60]. In the case k > 0, the spins of the mobile β electrons are oriented in the direction z < 0, that is, against the chirality vector of the right-handed (7,6) nanotube, which should prevent a formation of the large flows of these electrons.…”

Section: Resultsmentioning

confidence: 99%

“…In particular, the energies of the SO gaps of the left-handed (7,6) tubule for k > 0 are to be exactly the same as those of the right-handed ones, but the boundary levels of the valence and conduction bands in the left-handed tube correspond to the states with α rather than β spins, which will provide a preferential transport of α electrons in the positive direction of the z axis and β electrons in the opposite direction contrary to the case of the right-handed (7,6) Si NT, but the spin and helicity vectors are still remain antiparallel. All this is a manifestation of a chirality-induced spin selectivity effects that became the focus of many researches in recent years [57][58][59][60].…”

Section: Resultsmentioning

confidence: 99%

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Chirality Dependent Electronic and Spin Properties of SiC Nanotubes Calculated Using Relativistic Symmetrized Linearized Augmented Cylindrical Waves Method

D’yachkov,

D’yachkov

2024

Preprint

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Spin and chirality dependent band structures of the single-walled (n1, n2) SiC nanotubes (NTs) with n1 = 7 and 7 ≥ n2 ≥ 0 are calculated using a first-principle cylindrical wave method. The helical and rotational symmetry of tubules was taken into account, the unit cells of any tubule being reduced to only two atoms that allowed to present the electronic structures of any tubule in a simple form with eight spin-dependent dispersion curves for the occupied states. All nanotubes are the wide-gap semiconductors with Eg between 2.26 and 3.15 eV and the spin-orbit splittings of the top of the valence and bottom of the conduction bandы lie in the range of 0.05–3.5 meV depending on chirality. The energies of the SO gaps in right- and left-handed NTs are exactly the same, but the spin directions are opposite. The chiral NTs most suitable for a selective spin transport with potentially high flows of the α- and β-electrons in opposite directions are noted.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Chirality Dependent Electronic and Spin Properties of SiC Nanotubes Calculated Using Relativistic Symmetrized Linearized Augmented Cylindrical Waves Method

D’yachkov,

D’yachkov

2024

Preprint

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“…The partial density of state diagrams showed that Si‐3s and B‐2s did not change significantly near the Fermi level, indicating that the addition of B mainly caused the p orbital of Si to hybridize with the p orbital of B. [ 20 ] Furthermore. With the increase of B doping concentration, the overlap degree of the p orbitals of B and Si increased, reflecting the formation of strong covalent bond.…”

Section: Resultsmentioning

confidence: 99%

Effects of B and P Doping on Electronic Structure and Lithium Diffusion Properties of Si(100) Surface

Yan

et al. 2022

Advcd Theory and Sims

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Surface and lithium diffusion properties of Si(100) doped with B and P are studied using first‐principles plane wave pseudopotential method. The calculated results show that B‐doping has a greater effect on Si(100)‐7 than P‐doping. For 0.5 mol% P‐doping, the population difference between Si5─P bonds and Si5─Si3 bonds is 0.02. For 0.5 mol% B doping, the bond population of Si5─B is 1.8 times that of Si5─Si3 and the structure fluctuates greatly. The migration of a single Li atom from V and B sites on the structure's surface to an orthotetrahedral site inside the structure is simulated. Simulation results show that with the increase of P doping concentration from 0 to 1.0 mol%, the Li diffusion rate is ordered as 0.5 mol% < 0 mol% < 1.0 mol%. Furthermore, the ab initio molecular dynamics method is used to simulate the diffusion of multiple Li atoms in P‐doped Si(100)‐7. When the simulation time is longer than 0.09 ps, the Li diffusion rate is ordered as 0.5 mol% < 0 mol% < 1.0 mol%. Doping Si(100) surface with P could effectively reduce the diffusion barrier for Li atoms in it.

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“…The enantioselectivity can be achieved either through the generation of a chiral environment or by the selective absorption of chiral substrate. This approach has already been established with various other nanomaterials but never done with TMCs. , Multicomponent reactions (MCRs) are an important class of reactions because of their atom-economic approach. Though this approach has been well adopted in organic catalysis, there are no reports pertaining to nanomaterial mediated MCRs.…”

Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Group-VI-Chalcogenide-Based Nanomaterials in Photo/Thermal Organic Transformations

Jaiswal

Girish²,

2022

Acc. Mater. Res.

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Conspectus With the growing awareness of the need to have greener, economical, and sustainable alternatives in synthetic chemistry, the scientific community has come up with strategies that are based on materials in general and nanomaterials in particular. Nanomaterials can be tuned to obtain the desired properties. These methods include modification of the surface by functionalization, controlling the defects at the edge and the basal plane, and doping with metals, other nanomaterials, or heteroatoms. At the lower dimensions, they bear an enhanced surface-to-volume ratio. These act as potential sites for catalysis, and hence, nanomaterials have an immense ability to mediate organic transformations. Although these have not yet taken over the reported metal/ligand-based catalysts completely, one can agree to the fact that nanoscience and nanotechnology have a charisma of their own. Over the years, they have acquired importance in industries as well, chiefly because of their heterogeneous nature that allows one to reuse them in subsequent runs. In this Account, we have made an effort to introduce the readers to the various forms of transition metal chalcogenides (TMCs) that have been used in photo or thermal catalysis as well as our contributions in this regard. To date, various accounts or reviews centered around these materials have focused chiefly on energy related applications or electrocatalytic transformations like the water-splitting process, the hydrogen evolution reaction (HER), and the oxygen evolution/reduction reaction (OER/ORR) and electronics such as transistors, solar cells, photodetectors, etc. Also, these materials have gained popularity in drug delivery systems and sensing applications. Very few reports have brought about the role of TMCs in catalysis. Herein, we have laid emphasis on the use of these materials in organic transformations, chiefly categorized as oxidation–reduction reactions and C–C or C–heteroatom bond forming reactions, mediated thermally or photochemically. It is also possible to merge the multifaceted applications of TMCs, as demonstrated in our recent report on the cross dehydrogenative coupling (CDC) reaction synchronized with HER. Apart from this, we have discussed some of the other reactions such as hydrodesulfurization (HDS) and hydrodeoxygenation (HDO) as well. Some of the key challenges persisting in this field include the design of chiral materials for various enantioselective or diastereoselective reactions, correlation of the experimental output with theoretical studies, controlling the extent of doping, and detailed analysis of TMCs mediated organic transformations. In a nutshell, TMC mediated catalysis is a relatively unexplored, yet a highly promising field, and overcoming these challenges would enhance the potential of this field manifold in various sectors.

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Atomic Chirality and a Materials Revolution

Cited by 10 publications

References 20 publications

Chirality Dependent Electronic and Spin Properties of SiC Nanotubes Calculated Using Relativistic Symmetrized Linearized Augmented Cylindrical Waves Method

Chirality Dependent Electronic and Spin Properties of SiC Nanotubes Calculated Using Relativistic Symmetrized Linearized Augmented Cylindrical Waves Method

Effects of B and P Doping on Electronic Structure and Lithium Diffusion Properties of Si(100) Surface

Group-VI-Chalcogenide-Based Nanomaterials in Photo/Thermal Organic Transformations

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