The polarization dependence of the split two peaks in the lone-pair region in the x-ray emission spectra has been determined at several different excitation energies for both D(2)O and H(2)O water. In contrast to predictions based on a narrow range of local water structures where the two peaks would be of different molecular orbital symmetry and arise from, respectively, intact and dissociated molecules, we show that the two peaks in the lone-pair region are both of lone-pair 1b(1) orbital symmetry. The results support the interpretation that the two peaks appear due to fluctuations between two distinct different main structural environments.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.3678443 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Breakdown of the Kasha-Vavilov's rule in low-symmetry porphyrazines: Ultrafast intersystem crossing via high vibronic state.
Photochem Photobiol
January 2025
Institute of Physiologically Active Compounds at Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences (IPAC RAS), Chernogolovka, Russia.
Recently (Photochem Photobiol. 2023;100:1277-1289. doi:10.
View Article and Find Full Text PDFBandgap Engineering Based on A-site Ions Tuning in Tin Halide Perovskite.
Small
January 2025
College of Semiconductors (College of Integrated Circuits), Hunan University Changsha, Hunan, 410082, P. R. China.
Tin-based halide perovskites (ASnX) have garnered substantial interest due to their unique photoelectric properties and environmentally friendly features. The A-site ions tuning strategy has been proven to promote material performance. However, there is a lack of systematic research on the optical properties, lattice structure variation, and band structure evolution in tin-based perovskites when the A-site ions tune from organic to inorganic.
View Article and Find Full Text PDFRotation symmetry mismatch and interlayer hybridization in MoS-black phosphorus van der Waals heterostructures.
Nat Commun
January 2025
School of Material Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, People's Republic of China.
Interlayer coupling in 2D heterostructures can result in a reduction of the rotation symmetry and the generation of quantum phenomena. Although these effects have been demonstrated in transition metal dichalcogenides (TMDs) with mismatched interfaces, the role of band hybridization remains unclear. In addition, the creation of flat bands at the valence band maximum (VBM) of TMDs is still an open challenge.
View Article and Find Full Text PDFEnhancing valley splitting and anomalous valley Hall effect in the V-doped Janus MoSeTe monolayer.
Phys Chem Chem Phys
January 2025
School of Physics and Electrical Engineering, Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei Longzhong Laboratory, Hubei University of Arts and Science, Xiangyang, Hubei, 441053, China.
Exploring valleytronics in two-dimensional materials is of great significance for the development of advanced information devices. In this study, we investigate the valley polarization and electronic properties of V-doped 2H-phase Janus MoSeTe by using first-principles calculations. Our results reveal a remarkable valley spin splitting up to 60 meV, driven by the breaking of time-reversal symmetry due to the magnetic effect of V 3d orbitals.
View Article and Find Full Text PDFRole of spin-orbit coupling for the band splitting in ⍺-Sb and ⍺-Bi on SiC(0001).
J Phys Condens Matter
January 2025
AIMR, Tohoku University, 2-1-1, Katahira, Aoba-ku, Sendai, 980-8578, JAPAN.
Monolayer atomic thin films of group-V elements have a high potential for application in spintronics and valleytronics because of their unique crystal structure and strong spin-orbit coupling. We fabricated Sb and Bi monolayers on a SiC(0001) substrate by the molecular-beam-epitaxy method and studied the electronic structure by angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations. The fabricated Sb film shows the (√3×√3)R30º superstructure associated with the formation of ⍺-Sb, and exhibits a semiconducting nature with a band gap of more than 1.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!