Two infrared absorption bands of CHD have been analyzed in the semirigid rotor approximation. These are the A-type band at 2671.67 cm and the C-type band at 4425.61 cm. The A-type band has previously been assigned as + , and the C-type band is tentatively assigned as + The upper state of the A-type band is perturbed presumably by the close lying level 2 . This interaction has not been investigated. The following values were found for the rotational constants of the ground vibrational state: =4.303 cm, = 3.504 cm, = 3.049 cm.
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http://dx.doi.org/10.6028/jres.067A.004 | DOI Listing |
J Phys Chem C Nanomater Interfaces
January 2025
Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1-11, 08028 Barcelona, Spain.
First-principles density functional theory calculations are carried out on the (TiO) cluster supported on the TiCT (0001) surface with different chemical terminations, , -H, -O, and -OH, to study the interaction and understand the TiCT functionalization effect on the formation of (TiO)/TiCT composites. Results show an exothermic interaction for all cases, whose strength is driven by the surface termination, promoting weaker bonds when the MXene is functionalized with H atoms. For TiCH and TiC(OH) MXenes, the interaction is accompanied by a charge transfer towards the titania cluster.
View Article and Find Full Text PDFNPJ Sci Food
January 2025
Department of Family and Consumer Science, New Mexico State University, Las Cruces, NM, USA.
This study investigated the effect of fermentation durations (24,48 and 72 h) on the microstructure and nutritional quality of acha flour and resultant cookies. Results showed that there were significant differences (p < 0.05) in the functional and pasting properties of the flour and cookies samples.
View Article and Find Full Text PDFAdv Sci (Weinh)
January 2025
School of Integrated Circuits and Beijing National Research Center for Information Science and Technology (BNRist), Tsinghua University, Beijing, 100084, China.
Perovskite semiconductors have shown significant promise for photodetection due to their low effective carrier masses and long carrier lifetimes. However, achieving balanced detection across a broad spectrum-from X-rays to infrared-within a single perovskite photodetector presents challenges. These challenges stem from conflicting requirements for different wavelength ranges, such as the narrow bandgap needed for infrared detection and the low dark current necessary for X-ray sensitivity.
View Article and Find Full Text PDFSmall
January 2025
College of Resources, Hunan Agricultural University, Changsha, 410128, China.
The exploration of photocatalytic materials with efficient charge separation has always been a prominent area of research in photocatalysis. In the preceding years, the strategy of constructing donor-acceptor (D-A) structured materials has gradually been developed in photocatalytic systems, becoming a new research crossroads and attracting extensive interdisciplinary focus. Polymeric carbon nitride (PCN) has gradually been recognized as the primary photocatalytic material for constructing D-A structures due to its attractive exceptional physicochemical stability, electronic band structure, and cost-effectiveness.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Key Laboratory of Hunan Province on Information Photonics and Freespace Optical Communications, School of Physics and Electronics Science, Hunan Institute of Science and Technology, Yueyang 414006, People's Republic of China.
Constructing van der Waals heterostructures (vdWHs) has emerged as an attractive strategy to combine and enhance the optoelectronic properties of stacked materials. Herein, by means of first-principles calculations, we investigate the geometric and electronic structures of the AlP/CsBiICl vdWH as well as its tunable band structure an external electric field. The AlP/CsBiICl vdWH is structurally and thermodynamically stable due to the low binding energy and the small energy fluctuation at room temperature.
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