Fullerenes are considered anchoring groups for molecular electronics due to a large contact area and their affinity for noble metals. The conductances of fullerene-terminated molecules, however, are found to be even lower than for thiol termination. The effects of weak molecule-metal coupling and symmetry breaking are studied by transport measurements of C(60) and functionalized C(60). The results demonstrate highy efficient contacts between Au and C(60), despite of deposition from solution.
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http://dx.doi.org/10.1002/smll.201201688 | DOI Listing |
Chem Biodivers
January 2025
Universidad Nacional de Tucuman Facultad de Bioquimica Quimica y Farmacia, Chemistry, Av. Kirchner 1900, 4000, San Miguel de Tucumán, ARGENTINA.
(Z)-3-butylamino-4,4,4-trifluoro-1-(2-hydroxyphenyl)but-2-en-1-one (1), a new β-aminoenone, has been investigated in terms of its intra- and intermolecular interactions. Vibrational, electronic and NMR spectroscopies were used for the characterization, while X-ray diffraction methods afforded the determination of the crystal structure. The compound is arranged in the crystal lattice as centre-symmetric H-bonded dimeric aggregates (C2/c monoclinic space group).
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.
The energies and geometries of the lowest lying singlet and triplet states of the four diradicals formed by removing two H atoms from thiophene have been characterized. We utilized the highly correlated, multireference methods configuration interaction with single and double excitations with and without the Pople correction for size-extensivity (MR-CISD+Q and MR-CISD) and averaged quadratic coupled cluster theory (MR-AQCC). CAS (8,7) and CAS (10,8) active spaces involving σ, σ*, π, and π* orbitals were employed along with the cc-pVDZ and cc-pVTZ basis sets.
View Article and Find Full Text PDFNanomaterials (Basel)
January 2025
Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK.
We used density functional theory with a hybrid functional to investigate the structure and properties of [4H] (hydrogarnet) defects in -quartz as well as the reactions of these defects with electron holes and extra hydrogen atoms and ions. The results demonstrate the depassivation mechanisms of hydrogen-passivated silicon vacancies in -quartz, providing a detailed understanding of their stability, electronic properties, and behaviour in different charge states. While fully hydrogen passivated silicon vacancies are electrically inert, the partial removal of hydrogen atoms activates these defects as hole traps, altering the defect states and influencing the electronic properties of the material.
View Article and Find Full Text PDFJ Funct Biomater
December 2024
Department of Orthodontics, School of Dentistry, Kyungpook National University, Daegu 41940, Republic of Korea.
The current study aimed to quantify the length progression of enamel microcracks (EMCs) after debonding metal and ceramic brackets, implementing OCT as a diagnostic tool. The secondary objectives included a three-dimensional assessment of EMC width and depth and the formation of new EMCs. OCT imaging was performed on 16 extracted human premolars before bonding and after debonding.
View Article and Find Full Text PDFGels
January 2025
Department of Dairy Science, Faculty of Agriculture, University of Zagreb, Svetošimunska 25, 10000 Zagreb, Croatia.
Encapsulation in alginate hydrogel microspheres is an effective method for protecting and improving the survival of lactic acid bacteria in different environments. This research aims to expand the knowledge about the structure/property relationship of calcium alginate microspheres loaded with a mixture of autochthonous probiotic bacteria ( and ). A novel hydrogel formulation (FORMLAB) was prepared by ionic gelation and the molecular interactions between the FORMLAB constituents, surface morphology, structure, swelling degree, and release profile were characterized.
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