Structure and Electronic Properties of [Ca24Al28O64]4+·4e– Surfaces: Opportunities for Termination-Controlled Electron Transfer

2019 ◽  
Vol 123 (10) ◽  
pp. 6030-6036 ◽  
Author(s):  
Phuong-Vu Ong ◽  
Hideo Hosono ◽  
Peter V. Sushko
Keyword(s):  
Electron Transfer ◽  
Electronic Properties

Deformation of polyiodides in Cs2I8 crystals at high pressure

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Tomasz Poreba ◽  
Gaston Garbarino ◽  
Davide Comboni ◽  
Mohamed Mezouar
Keyword(s):  
High Pressure ◽  
Electron Transfer ◽  
Bulk Modulus ◽  
Electronic Properties ◽  
Supramolecular Architecture ◽  
Ambient Conditions ◽  
Electron Transfer Mechanism ◽  
Covalently Bonded ◽  
Potential Sources ◽  
High Bulk

Dicaesium octaiodide is composed of layers of zigzag polyiodide units (I8 2−) intercalated with caesium cations. Each I8 2− unit is built of two triiodides bridged with one diiodine molecules. This system was subjected to compression up to 5.9 GPa under hydrostatic conditions. Pressure alters the supramolecular architecture around I8 2−, leading to bending of the triiodide units away from their energetically preferred geometry (D ∞h). Short I2...I3 − contacts compress significantly, reaching lengths typical for the covalently bonded polyiodides. Unlike in reported structures at ambient conditions, pressure-induced catenation proceeds without symmetrization of the polyiodides, pointing to a different electron-transfer mechanism. The structure is shown to be half as compressible [B0 = 12.9 (4) GPa] than the similar CsI3 structure. The high bulk modulus is associated with higher I—I connectivity and a more compact cationic net, than in CsI3. The small discontinuity in the compressibility trend around 3 GPa suggests formation of more covalent I—I bonds. The potential sources of this discontinuity and its implication on the electronic properties of Cs2I8 are discussed.

Structure, morphology and electronic properties ofl-phenylalanine edge-functionalized graphite platelets through Friedel–Crafts acylation reaction

RSC Advances ◽  
2014 ◽  
Vol 4 (104) ◽  
pp. 60052-60057 ◽  
Author(s):  
Amir Abdolmaleki ◽  
Shadpour Mallakpour ◽  
Sedigheh Borandeh
Keyword(s):  
Electron Transfer ◽  
Electronic Properties ◽  
Acylation Reaction ◽  
Polar Solvents ◽  
Structure Morphology ◽  
Transfer Capability

Edge functionalized graphite were prepared by Friedel–Crafts acylation withl-phenylalanine. The functionalized nanoplatelates are highly dispersible in polar solvents and shows enhanced electron transfer capability compared to pristine graphite.

Geometric and electronic properties of graphene modified by “external” N-containing groups

2014 ◽  
Vol 16 (38) ◽  
pp. 20749-20754 ◽  
Author(s):  
Xinde Wang ◽  
Qiuxia Cai ◽  
Guilin Zhuang ◽  
Xing Zhong ◽  
Donghai Mei ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Binding Site ◽  
Electronic Properties ◽  
Catalytic Site ◽  
Pyridine Derivatives ◽  
Geometric And Electronic Properties

Due to electron transfer fromortho-carbon to nitrogen, theortho-carbon is the most stable binding site between pyridine derivatives and graphene or the catalytic site for a lot of reactions.

ELECTRONIC PROPERTIES OF METALLIC FINE PARTICLES

1996 ◽  
Vol 03 (01) ◽  
pp. 9-12 ◽  
Author(s):  
ARISATO KAWABATA
Keyword(s):  
Electron Transfer ◽  
Temperature Dependence ◽  
Electronic Properties ◽  
Fine Particles ◽  
Granular Films ◽  
Charge Neutrality ◽  
Charge Fluctuations ◽  
Theoretical Perspectives ◽  
Activation Type ◽  
Quantum Charge

Among the electronic properties of metallic fine particles, the phenomena associated with the interparticle electron transfer are not yet well understood. For example, the temperature dependence of granular films often shows clear deviation from that of the activation type, which can be expected from a simple theory. In this respect, the charge neutrality and the quantum charge fluctuations of fine particles are very important problems, and the studies on those problems will be reviewed mainly from theoretical perspectives.

Photoinduced electron transfer in nanotube⊃C70 inclusion complexes: phenine vs. nanographene nanotubes

2020 ◽  
Vol 56 (83) ◽  
pp. 12624-12627
Author(s):  
Anton J. Stasyuk ◽  
Olga A. Stasyuk ◽  
Miquel Solà ◽  
Alexander A. Voityuk
Keyword(s):  
Electron Transfer ◽  
Electronic Properties ◽  
Inclusion Complexes ◽  
Photoinduced Electron Transfer ◽  
Guest Molecules ◽  
Vacancy Defects

The six-atom vacancy defects regularly located throughout the nanotubes change the electronic properties of their inclusion complexes with fullerene and prevent the photoinduced electron transfer between host and guest molecules.

Synthesis, the electronic properties and efficient photoinduced electron transfer of new pyrrolidine[60]fullerene- and isoxazoline[60]fullerene-BODIPY dyads: nitrile oxide cycloaddition under mild conditions using PIFA

2017 ◽  
Vol 41 (17) ◽  
pp. 9061-9069 ◽  
Author(s):  
Andrea Cabrera-Espinoza ◽  
Braulio Insuasty ◽  
Alejandro Ortiz
Keyword(s):  
Electron Transfer ◽  
Electronic Properties ◽  
Photoinduced Electron Transfer ◽  
Nitrile Oxide ◽  
Mild Conditions ◽  
Better Than

The first synthesis of fulleroisoxazoline-BODIPY whose electron-accepting ability of the C60 cage is better than its fulleropyrrolidine-BODIPY counterpart.

scholarly journals Shedding Light on Primary Donors in Photosynthetic Reaction Centers

2021 ◽  
Vol 12 ◽  
Author(s):  
Michael Gorka ◽  
Amgalanbaatar Baldansuren ◽  
Amanda Malnati ◽  
Elijah Gruszecki ◽  
John H. Golbeck ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Electronic Properties ◽  
Density Functional ◽  
Matrix Effects ◽  
Primary Electron ◽  
Experimental Methodology ◽  
Type I ◽  
Primary Charge Separation ◽  
Transfer Processes ◽  
Electron Transfer Processes

Chlorophylls (Chl)s exist in a variety of flavors and are ubiquitous in both the energy and electron transfer processes of photosynthesis. The functions they perform often occur on the ultrafast (fs–ns) time scale and until recently, these have been difficult to measure in real time. Further, the complexity of the binding pockets and the resulting protein-matrix effects that alter the respective electronic properties have rendered theoretical modeling of these states difficult. Recent advances in experimental methodology, computational modeling, and emergence of new reaction center (RC) structures have renewed interest in these processes and allowed researchers to elucidate previously ambiguous functions of Chls and related pheophytins. This is complemented by a wealth of experimental data obtained from decades of prior research. Studying the electronic properties of Chl molecules has advanced our understanding of both the nature of the primary charge separation and subsequent electron transfer processes of RCs. In this review, we examine the structures of primary electron donors in Type I and Type II RCs in relation to the vast body of spectroscopic research that has been performed on them to date. Further, we present density functional theory calculations on each oxidized primary donor to study both their electronic properties and our ability to model experimental spectroscopic data. This allows us to directly compare the electronic properties of hetero- and homodimeric RCs.

scholarly journals Theoretical quantum study about the adsorption of BH4 - onto X(100) where (X = Cu, Ag and Au)

2017 ◽  
Vol 56 (3) ◽  
Author(s):  
Luis Humberto Mendoza-Huizar ◽  
Diana Elizabeth García Rodríguez ◽  
Clara Hilda Rios-Reyes ◽  
Alejandro Alatorre-Ordaz
Keyword(s):  
Electron Transfer ◽  
Electronic Properties ◽  
Density Of States ◽  
Electron Acceptor ◽  
Ionization Energy ◽  
Fukui Function ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbitals ◽  
Reactivity Descriptors ◽  
Adsorption Energies

In present work we analyzed some electronic properties involved during the adsorption of <strong>BH</strong><sub>4-</sub> on Cu(100), Ag(100) and Au(100) surfaces. Reactivity descriptors such as ionization energy, hardness, electrophilicity, frontier molecular orbitals, condensed Fukui function, adsorption energies and density of states were calculated to identify changes in the reactivity on Cu(100), Ag(100) and Au(100). The results suggest the <strong>BH</strong><sub>4-</sub> adsorption is favored on Cu(100) more than on Ag(100) or Au(100). The <strong>BH</strong><sub>4-</sub> <strong>-</strong>Au(100) system showed higher values of <em>μ</em> and <em>ω</em> in comparison with <strong>BH</strong><sub>4-</sub> <strong>-</strong>Ag(100) and <strong>BH</strong><sub>4-</sub> <strong>-</strong>Cu(100) systems. Last results suggest that gold is a better electron acceptor in comparison with silver and copper. Also, the fraction of electrons transferred during the <strong>BH</strong><sub>4-</sub> adsorption was calculated indicating a bigger electron transfer from <strong>BH</strong><sub>4-</sub> to Cu(100) compared to Au and Ag.

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