☆ 4.6 Article

Preparation and Characterization of the Agostic Bonding Molecules between Metal and Chlorine from the Reactions of Niobium and Tantalum Monoxide and Dioxide Molecules with Monochloromethane in Solid Argon

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

Journal

JOURNAL OF PHYSICAL CHEMISTRY A

Volume 114, Issue 18, Pages 5779-5786

Publisher

AMER CHEMICAL SOC

DOI: 10.1021/jp102199c

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Funding

National Natural Science Foundation of China [20803066, 20773030]
Zhejiang Provincial Natural Science Foundation of China [Y4090161]
National Basic Research Program of China [2007CB815203, 2010CB732306]

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Abstract

Reactions of niobium and tantalum monoxide and dioxide molecules with monochloromethane in solid argon have been investigated by infrared absorption spectroscopy and density functional theoretical calculations. The results show that the ground-state MOx (M = Nb, Ta, x = 1, 2) molecules react with CH3Cl to form the weakly bound MO(CH3Cl) and MO2(CH3Cl) complexes. The MO(CH3Cl) complexes rearrange to the more stable CH2ClM(O)H isomer upon visible light excitation, whereas the MO2(CH3Cl) complexes isomerize to the more stable CH2ClM(O)OH molecules under ultraviolet light irradiation. The CH2ClM(O)H and CH2ClM(O)OH molecules were predicted to involve agostic interactions between the chlorine atom and the metal center.

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Comparative Electronic Structures of the Chiral Helimagnets Cr1/3NbS2 and Cr1/3TaS2

Lilia S. S. Xie, Oscar Gonzalez, Kejun Li, Matteo Michiardi, Sergey Gorovikov, Sae Hee Ryu, Shannon S. Fender, Marta Zonno, Na Hyun Jo, Sergey Zhdanovich, Chris Jozwiak, Aaron Bostwick, Samra Husremovic, Matthew P. Erodici, Cameron Mollazadeh, Andrea Damascelli, Eli Rotenberg, Yuan Ping, D. Kwabena Bediako

Summary: Magnetic materials with noncollinear spin textures have potential for spintronic applications. Control over the length and energy scales of these spin textures is crucial for practical devices. The chiral helimagnets Cr1/3NbS2 and Cr1/3TaS2 exhibit similar magnetic phase diagrams but with different real-space periodicities, making them ideal for studying the underlying mechanisms of exotic spin textures. We conducted a comprehensive set of electronic structure studies on both Cr1/3NbS2 and Cr1/3TaS2 using angle-resolved photoemission spectroscopy and density functional theory. Our results reveal that the bands in Cr1/3TaS2 are more dispersive compared to Cr1/3NbS2, leading to different Fermi wavevectors. Despite these differences, the qualitative magnetic phase diagrams remain identical, indicating that hybridization between the intercalant and host lattice mediates the magnetic exchange interactions in both materials. We also found that ferromagnetic coupling is stronger in Cr1/3TaS2, but the heavier host lattice results in larger spin-orbit coupling and a stronger Dzyaloshinskii-Moriya interaction, leading to shorter spin textures.

CHEMISTRY OF MATERIALS (2023)