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Journal Articles

Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH$$_{4}$$$$^{+}$$ $$cdot$$$$cdot$$$$cdot$$ BeH$$_{2}$$

Hayashi, Aiko*; Shiga, Motoyuki; Tachikawa, Masanori*

Chemical Physics Letters, 410(1-3), p.54 - 58, 2005/07

https://doi.org/10.1016/j.cplett.2005.05.035
 Times Cited Count：10 Percentile：33.01(Chemistry, Physical)

Hydrogen bond is conventionally a bonding between hydrogen and an atom with high electronegativity such as fluorine, oxygen or nitrogen. A dihydrogen bond is an exceptional case, which is an attractive force between positively and negatively charged hydrogen atoms. In this report, some characters of the dihydrogen bond is studied in detail for the molecular cluster BeH$$_2-$$NH$$_4$$$$^+$$ using ab initio molecular dynamics simulation.

Oral presentation

Efficacy of in-air microanalysis of particles in interstitial pneumonia lung tissue

Koga, Yasuhiko*; Kaira, Kyoichi*; Yamada, Masanobu*; Dobashi, Kunio*; Matsuzaki, Shinichi*; Hisada, Takeshi*; Koka, Masashi; Yamada, Naoto; Sato, Takahiro; Yokoyama, Akihito; et al.

no journal, , 

Oral presentation

Magnetic and crystal structure of strong neutron absorber SmBaMn$$_{2}$$O$$_{6}$$

Kiyanagi, Ryoji; Yamada, Shigeki*; Aoki, Hiroshi*; Sagayama, Hajime*; Moyoshi, Taketo*; Nakao, Akiko*; Arima, Takahisa*

no journal, , 

Manganites represented as RE$$_{1-x}$$AE$$_{x}$$MnO$$_{3}$$ (Re = trivalent rare earth, AE = divalent alkaline earth) has drawn great attention because of their fascinating and variety of physical properties. SmBaMn$$_{2}$$O$$_{6}$$ is one kind with Sm and Ba ordered at A-site. This material exhibit a charge-orbital ordering at 380K, another charge-orbital ordering and an antiferromagnetic phase transition around 200K, and an anomaly was also observed at 10K in a magnetic susceptibility data. In order to clarify the detail of the phase transition around 200K and 10K, a single crystal of SmBaMn$$_{2}$$O$$_{6}$$ was measured on the single crystal diffractometer at J-PARC/MLF, SENJU. The measurement revealed the existence of magnetic superlattice reflections below 180K, which indicated the CE-type spin ordering pattern, which is most commonly seen in this type of materials. A careful measurement of the superlattice reflections clarified that the charge-orbital ordering occurred slightly above the antiferromagnetic phase transition temperature.

Oral presentation

Magnetic structure study of SmBaMn$$_{2}$$O$$_{6}$$ by neutron magnetic diffraction

Kiyanagi, Ryoji; Yamada, Shigeki*; Aoki, Hiroshi*; Sagayama, Hajime*; Moyoshi, Taketo*; Nakao, Akiko*; Arima, Takahisa*

no journal, , 

The materials represented as ReBaMn$$_{2}$$O$$_{6}$$, with an A-site ordered double perovskite structure, exhibit variety of physical orders owing to the competition between charges, orbitals and spins. SmBaMn$$_{2}$$O$$_{6}$$ shows a charge-orbital order at 380K, a charge-orbital re-arrangement and an antiferromagnetic transition around 200K. In this study, the magnetic structure in the antiferromagnetic phase and the relation between the charge-orbital re-arrangent and the antiferromagnetic phase were investigated by means of neutron magnetic scattering. The measurements were performed on the single crystal neutron diffractometer, SENJU, at J-PARC/MLF. The diffraction pattern revealed magnetic reflections arising from the antiferromagnetic order, which is consistent with the ordering patterns of the charge and the orbitals. The temperature dependences of superlattice reflections and the magnetic reflections clarified that the antiferromagnetic phase transition was triggered by the charge-orbital re-arrangement.

Oral presentation

Magnetic phase transition and magnetic structures in SmBaMn$$_{2}$$O$$_{6}$$

Kiyanagi, Ryoji; Yamada, Shigeki*; Aoki, Hiroshi*; Sagayama, Hajime*; Moyoshi, Taketo*; Nakao, Akiko*; Arima, Takahisa*

no journal, , 

Manganites with perovskite-type structure have been attracted much attention because of their variety of orders and properties due to the competition between charges, orbitals and spins. The materials represented as ReBaMn$$_{2}$$O$$_{6}$$ forms in an A-site ordered double perovskite structure and exhibit complicated phase diagrams depending on the kind of atoms of Re. In the case of Re = Sm, the material shows two charge-orbital orders and two anomalies in magnetic susceptibility, but the details have not been clarified. In this study, the magnetic structure in the antiferromagnetic phase and the relation between the charge-orbital order and the antiferromagnetic phase were investigated by means of neutron magnetic scattering. The measurements were performed on the single crystal neutron diffractometer, SENJU, at J-PARC/MLF. The diffraction pattern revealed magnetic reflections arising from the antiferromagnetic order, which is consistent with the charge-orbital ordering patterns. In addition, the anomaly at the lowest temperature was found due to the reorientation of the spin moments.

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