Genta Sakane

Fractional Corner Charges in Ionic Crystals: A Case Study of Sodium Chloride Using the DV-Xα Molecular Orbital Method

Tomohiko Ishii, Tomoko Takashita, Takaki Nishimura, Genta Sakane

Recent theoretical predictions have revealed that even simple ionic crystals such as sodium chloride (NaCl) can exhibit fractional corner charges due to their topological characteristics. In this study, we employ the DV-Xα molecular orbital method to analyze the electronic structure of NaCl …

Thermodynamic properties of transition-metal-doped cerium oxide with fluorite crystal structures

Takaki Nishimura, Tatsuya Kodama, Kouji Chiba, Genta Sakane et autres

) becomes negative decreases and confirms a substantial improvement in redox reactivity. We further find that transition metal doping reduces the enthalpy required for oxygen vacancy formation, highlighting the dominant role of enthalpy over entropy in driving reaction feasibility when there are …

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Exploring spin states and ligand field splitting in metal complexes: a theoretical analysis of spin–orbital interactions and magnetic properties

Tomohiko Ishii, Kazuyoshi Ogasawara, Genta Sakane

Metal complexes are pivotal in diverse fields due to their wide array of functionalities, including magnetism, conductivity, and photoresponsiveness. These functionalities are intricately linked to the phenomenon of ligand field splitting, yet controlling the magnitude of this splitting within metal complexes presents …

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Transition metals doped effects for the crystal stabilization of the cerium oxides with the first principle calculation

Takaki Nishimura, Tatsuya Kodama, Genta Sakane, Tomohiko Ishii

In recent years, hydrogen energy has been attracting attention, and the hydrogen gas production using solar thermal energy has been conducted. The studies of Kodama et al. were reported that the cyclic reaction can efficiently produce the hydrogen gas through a two-step …

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Periodicity of Superatomic Hybrid Orbitals in Substituted Superatoms and Superatomic-like X@Ga12 (X = Li~Kr) Clusters

Takaki Nishimura, Teruyuki Toba, Genta Sakane, Tomohiko Ishii

A superatom is a cluster composed of a specific number of atoms. We recently found that the superatom-like X@Ga12 (X = Li~Kr) clusters has the periodic energy levels of the specific orbitals 2S and 2P by means of the DV-Xα molecular orbital …

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Theoretical research aiming at high‐efficiency hydeogen production using solar thermochemical energy for the goal of sustainable energy supply

Takaki Nishimura, Tatsuya Kodama, Genta Sakane, Tomohiko Ishii

Novel energy styles and energy productions are so required, hydrogen energy has been much attraction from the viewpoint of the environment. Many utilities of the hydrogen energy have been studied, and the industry studies of hydrogen production have also been done. In …

Theoretical research aiming at high‐efficiency hydrogen production using solar thermochemical energy for the goal of sustainable energy supply

Takaki Nishimura, Tatsuya Kodama, Genta Sakane, Tomohiko Ishii

This study aims to theoretically explain the experimental facts of the thermal redox reaction by means of the first principle calculation called Discrete Variational Xα (DV‐Xα) molecular orbital calculation. It is indicated that the relation between the effects of the transition metal …

Theoretical Material Research with First Principle Calculation Aiming at High-efficiency Hydrogen Production Using Solar Thermochemical Energy

Tomohiko Ishii, Takaki Nishimura, Tatsuya Kodama, Genta Sakane

Abstract In recent years, hydrogen energy has been attracting attention, and the hydrogen gas production using solar thermal energy has been conducted. The studies of Kodama et al. were reported that the cyclic reaction can efficiently produce the hydrogen gas through a …

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Supramolecular Rare Sugar

Tomohiko Ishii, Tatsuya Senoo, Hiroaki Taguchi, Kouta Sogo et autres

Abstract We introduce rare sugars including their derivatives and supramolecular rare sugars, that have been actively researched at Kagawa University, Japan. Although the rare sugars are special sugars which hardly exist in nature, we has succeeded in mass synthesis of the rare …

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The magnetism change by Jahn-Teller distortionin octahedral hexa-coordinate complex

Takeyoshi Oguma, Dan Tsuneda, Yuki Tsutsumi, Yoshiki Fujikawa et autres

Abstract Metal complexes exhibit significant physical properties such as electrical conductivity, magnetism and optical properties. They can be controlled by changing the ligand field splitting of the d-orbital of the central metal ion. We have investigated the reversible spin crossover (SCO) phenomenon …

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Effect of Molecular Distortion of Ligand Field Splitting in Five-Coordinated Metal Complex

Yoshiki Fujikawa, Dan Tsuneda, Yuki Tsutsumi, Momoe Nakano et autres

Abstract Metal complex indicates the significant physical properties such as magnetism, electrical conductivity and an optical property due to the electronic interaction between the ligand molecule and the central metal ion. We have evaluated the magnetism of the metal complex by controlling …

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Mechanism of Optical Rotation of Amino Acids Using Electronic State Calculation

Shuichi Katsumoto, Manami Mimura, Tomohiko Ishii, Genta Sakane et autres

Abstract Because of the chiral nature of the building blocks of living matter, an optical phenomena associated with the chirality constitute an important topic in physical chemistry. The specific optical rotation, which is a parameter for the characterization of the natural optical …

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