The structural characteristics of fully-hydrogenated carbon and boron nitride mono- and multilayer slabs, together with nanotubes derived from the slabs, are investigated mainly by means of periodic local second-order Møller-Plesset perturbation (LMP2) calculations and the results are compared with Hartree-Fock (HF), density functional theory (DFT), and dispersion function-augmented DFT (DFT-D) obtained ones. The investigated systems are structurally analogous to (111) and (110) slabs of diamond, where the hydrogenated (111) slab of diamond corresponds to the experimentally known graphane. Multilayering of monolayers and nanotubes is energetically favorable at the LMP2 level for both C and BN, while HF and DFT are not able to reproduce this behavior for CH systems. The work highlights the importance of utilizing methods capable of properly describing weak interactions in the investigation of dispersively-bound systems such as the multilayered graphanes and the corresponding nanotubes.
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http://dx.doi.org/10.1002/cphc.201200189 | DOI Listing |
AMB Express
January 2025
Botany and Microbiology Department, Faculty of Science, Cairo University, Giza, 12613, Egypt.
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January 2025
Postgraduate Program in Biochemistry, Federal University of Espírito Santo (UFES), Vitória, Espírito Santo, Brazil.
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January 2025
School of Mechatronics Engineering, Henan University of Science and Technology, Luoyang, 471003, China.
The application of high-pressure grinding rolls (HPGR) for ore crushing is considered to be one of the effective ways to save energy and reduce emissions in the ore processing industry. The crushing effect is directly determined by the forces of ore material during roll crushing. However, the mechanical state of ore material in roll crushing and the effect of roll structure, process parameters, feed particle size, on the force during the crushing of ore material needs to be expanded.
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January 2025
PKUCare Lu'an Hospital, 046204, Shanxi, China.
Periodontitis, a common chronic inflammatory condition caused by bacteria, leads to loss of attachment, resorption of alveolar bone, and ultimately tooth loss. Therefore, reducing bacterial load and fostering alveolar bone regeneration are essential components in the treatment of periodontitis. In this study, we prepared smaller-sized Ag-Metal Organic Frameworks (Ag@MOF) and loaded with sodium alginate (Alg) hydrogel for periodontitis treatment.
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January 2025
Department of Epidemiology, School of Public Health (Shenzhen), Sun Yat-Sen University, Shenzhen, China.
While recent studies have indicated a potential link between incense burning and respiratory diseases, there is a lack of data specifically focused on diabetic patients. To explore the relationship between indoor incense burning and impaired lung function among Chinese individuals with diabetes, a comprehensive cross-sectional study was undertaken, enrolling 431 adults diagnosed with diabetes. Information on incense burning and characteristics was collected using a structured questionnaire.
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