Ferroelectric nature and real-space observations of domain motions in the organic charge-transfer compound tetrathiafulvalene-p-chloranil

2009 ◽  
Vol 80 (20) ◽  
Author(s):  
Hideo Kishida ◽  
Hisashi Takamatsu ◽  
Ken Fujinuma ◽  
Hiroshi Okamoto
Keyword(s):  
Charge Transfer ◽  
Real Space ◽  
Domain Motions ◽  
Space Observations

scholarly journals Real Space Observations of Magnesium Hydride Formation and Decomposition

2010 ◽  
Vol 22 (4) ◽  
pp. 1291-1293 ◽  
Author(s):  
T. Herranz ◽  
K. F. McCarty ◽  
B. Santos ◽  
M. Monti ◽  
J. de la Figuera
Keyword(s):  
Real Space ◽  
Magnesium Hydride ◽  
Hydride Formation ◽  
Space Observations

CHARGE AND ENERGY TRANSFER IN BINAPHTHALENE MOLECULE WITH TWO SPIROPYRAN UNITS USED FOR CHIRAL MOLECULAR SWITCHES AND LOGIC GATES

2006 ◽  
Vol 05 (02) ◽  
pp. 163-174 ◽  
Author(s):  
MENGTAO SUN ◽  
FENGCAI MA
Keyword(s):  
Energy Transfer ◽  
Charge Transfer ◽  
Absorption Spectra ◽  
Transition Density ◽  
Logic Gates ◽  
Molecular Switches ◽  
Transition Dipole Moment ◽  
Real Space ◽  
Transition Dipole ◽  
Contour Plots

A new binaphthalene molecule with two spiropyran units used for chiral molecular switches and logic gates was synthesized and characterized.12 In this paper, charge and energy transfer in binaphthalene molecule with two spiropyran units are theoretically investigated with quantum chemistry method, as well as 2D and 3D real space analysis methods, since molecule construction with photoinduced electron transfer or charge transfer is one of the most frequently used pathways for building useful sensors and molecular machines. The orientation and strength of transition dipole moment in absorption spectra are obtained by 3D transition density. The orientation and results of intramolecular charge transfer on the excitation are obtained with 3D charge difference densities. The electron-hole coherence and excitation delocalization in absorption spectra are investigated with 2D contour plots of transition density matrix. Overall, the computed results remain in good agreement with the relevant experimental data, and the theoretical results reveal the relationship between the function of sensor and the excited state properties of the structure and transformation of the compound, upon addition of acid and base in absorption spectra.

Scanning probe microscopy for real-space observations of local chemical reactions induced by a localized surface plasmon

2019 ◽  
Vol 21 (36) ◽  
pp. 19720-19731 ◽  
Author(s):  
Emiko Kazuma ◽  
Yousoo Kim
Keyword(s):  
Surface Plasmon ◽  
Chemical Reactions ◽  
Scanning Probe Microscopy ◽  
Real Space ◽  
Scanning Probe ◽  
Localized Surface Plasmon ◽  
Probe Microscopy ◽  
Microscopy Techniques ◽  
Space Observations

Scanning probe microscopy techniques providing mechanistic insights into chemical reactions induced by localized surface plasmon on the basis of real-space observations.

scholarly journals Real-space observations of 60-nm skyrmion dynamics in an insulating magnet under low heat flow

2021 ◽  
Author(s):  
Xiuzhen Yu ◽  
Fumitaka Kagawa ◽  
Shinichiro Seki ◽  
Masashi Kubota ◽  
Jan Masell ◽  
...  
Keyword(s):  
Heat Flow ◽  
Domain Walls ◽  
Spin Dynamics ◽  
Real Space ◽  
Fundamental Physics ◽  
Theoretical Predictions ◽  
Comparable Magnitude ◽  
Widespread Interest ◽  
Space Observations

Abstract Thermal-current induced electron and spin dynamics in solids –dubbed “caloritronics” – have generated widespread interest in both fundamental physics and spintronics applications. Here, we examine the dynamics of nanometric topological spin textures, skyrmions, driven by a temperature gradient or heat flow. The heat-flow-drive skyrmion dynamics are evaluated through in-situ real-space observations in an insulating helimagnet Cu2OSeO3. We observe increases of the skyrmion velocity and the Hall angle with increasing T above a critical value of ~ 13 mK/mm, which is two orders of magnitude lower than the T required to drive ferromagnetic domain walls, in agreement with theoretical predictions. A comparable magnitude of T is also observed to move the domain walls between a skyrmion domain and the non-topological conical-spin domain from cold to hot regions. Our results demonstrate the efficient manipulation of skyrmions by temperature gradients, a promising step towards energy-efficient “green” spintronics.

Real-Space Pairing through Charge Transfer Excitons in High-TCCuprates

2008 ◽  
Vol 47 (24) ◽  
pp. 11958-11964 ◽  
Author(s):  
Michel Pouchard ◽  
Jean-Pierre Doumerc ◽  
Antoine Villesuzanne
Keyword(s):  
Charge Transfer ◽  
Real Space ◽  
Charge Transfer Excitons

scholarly journals Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry

2019 ◽  
Vol 116 (11) ◽  
pp. 4883-4892 ◽  
Author(s):  
Christian Schäfer ◽  
Michael Ruggenthaler ◽  
Heiko Appel ◽  
Angel Rubio
Keyword(s):  
Charge Transfer ◽  
Degrees Of Freedom ◽  
Chemical Properties ◽  
Real Space ◽  
Excitation Transfer ◽  
Vacuum Fluctuations ◽  
Donor And Acceptor ◽  
Transfer Behavior ◽  
Space Formulation ◽  
Extra Electron

Energy transfer in terms of excitation or charge is one of the most basic processes in nature, and understanding and controlling them is one of the major challenges of modern quantum chemistry. In this work, we highlight that these processes as well as other chemical properties can be drastically altered by modifying the vacuum fluctuations of the electromagnetic field in a cavity. By using a real-space formulation from first principles that keeps all of the electronic degrees of freedom in the model explicit and simulates changes in the environment by an effective photon mode, we can easily connect to well-known quantum-chemical results such as Dexter charge-transfer and Förster excitation-transfer reactions, taking into account the often-disregarded Coulomb and self-polarization interaction. We find that the photonic degrees of freedom introduce extra electron–electron correlations over large distances and that the coupling to the cavity can drastically alter the characteristic charge-transfer behavior and even selectively improve the efficiency. For excitation transfer, we find that the cavity renders the transfer more efficient, essentially distance-independent, and further different configurations of highest efficiency depending on the coherence times. For strong decoherence (short coherence times), the cavity frequency should be in between the isolated excitations of the donor and acceptor, while for weak decoherence (long coherence times), the cavity should enhance a mode that is close to resonance with either donor or acceptor. Our results highlight that changing the photonic environment can redefine chemical processes, rendering polaritonic chemistry a promising approach toward the control of chemical reactions.

scholarly journals Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields

2022 ◽  
Author(s):  
Sergey A. Shteingolts ◽  
Adam I. Stash ◽  
Vladimir G. Tsirelson ◽  
Robert R. Fayzullin
Keyword(s):  
Charge Transfer ◽  
Electron Density ◽  
Vector Fields ◽  
Real Space ◽  
Electron Exchange ◽  
Gradient Force ◽  
Exchange Effect ◽  
Covalent Bonds ◽  
Lagrange Points ◽  
Ionic Bonds

Intricate behavior of one-electron potentials from the Euler equation for electron density and corresponding gradient force fields in crystals was studied. Bosonic and fermionic quantum potentials were utilized in bonding analysis as descriptors of the localization of electrons and electron pairs. Channels of locally enhanced kinetic potential and the corresponding saddle Lagrange points were found between chemically bonded atoms linked by the bond paths. Superposition of electrostatic φ_es (r) and kinetic φ_k (r) potentials and electron density ρ(r) allowed partitioning any molecules and crystals into atomic ρ- and potential-based φ-basins; the φ_k-basins explicitly account for electron exchange effect, which is missed for φ_es-ones. Phenomena of interatomic charge transfer and related electron exchange were explained in terms of space gaps between ρ- and φ-zero-flux surfaces. The gap between φ_es- and ρ-basins represents the charge transfer, while the gap between φ_k- and ρ-basins is proposed to be a real-space manifestation of sharing the transferred electrons. The position of φ_k-boundary between φ_es- and ρ-ones within an electron occupier atom determines the extent of electron sharing. The stronger an H‧‧‧O hydrogen bond is, the deeper hydrogen atom’s φ_k-basin penetrates oxygen atom’s ρ-basin. For covalent bonds, a φ_k-boundary closely approaches a φ_es-one indicating almost complete sharing the transferred electrons, while for ionic bonds, the same region corresponds to electron pairing within the ρ-basin of an electron occupier atom.

scholarly journals Symmetric Fluoroborate and its Boron Modification: Crystal and Electronic Structures

Crystals ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 662
Author(s):  
Błażej Dziuk ◽  
Borys Ośmiałowski ◽  
Bartosz Zarychta ◽  
Krzysztof Ejsmont ◽  
Lilianna Chęcińska
Keyword(s):  
Charge Transfer ◽  
Boron Atom ◽  
Electronic Structures ◽  
Steric Effect ◽  
Crystal Packing ◽  
Real Space ◽  
Hirshfeld Surface ◽  
Boron Modification ◽  
Donor Acceptor ◽  
A Charge

Four boron-carrying molecules were synthesized and purified. These were found to be (a) relatively neutral with respect to the parent BF derivative and (b) functionalized by donor–acceptor groups resulting in a charge transfer within the molecule. The study discusses the steric effect and the influence of the substitution of the side rings on the surroundings of the boron atom. Electronic structures were characterized by real-space bonding indicators. Hirshfeld surface and energy frameworks tools were applied to examine the crystal packing features.

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