We performed first-principles calculations to study the structural stability of Si78 clusters with or without hydrogen passivation. The calculations reveal that an endohedral double cage isomer is more stable than the diamond-like structure, whereas the opposite is found for the hydrogen passivated isomers. In particular, the hydrogenated double cage and diamond-like structure may display blue shifts to the visible and UV regions, respectively. The IR vibration spectra, ionization potential (IP) and electronic density-of-states of the clusters were calculated and discussed.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/c5cp03856a | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Control of Interlocking Mode in Pd4L8 Cage Catenanes.
Angew Chem Int Ed Engl
January 2025
TU Dortmund University, Faculty for Chemistry and Chemical Biology, Otto-Hahn-Str. 6, 44227, Dortmund, GERMANY.
Precise control over the catenation process in interlocked supramolecular systems remains a significant challenge. Here, we report a system in which a lantern-shaped Pd2L4 cage can dimerize to form two distinct Pd4L8 catenanes with different interlocking degree: a previously described quadruply interlocked double cage motif of D4 symmetry and an unprecedented triply interlocked structure of C2h symmetry. While the former structure features a linear arrangement of four Pd(II) centers, separated by three mechanically linked pockets, the new motif has a staggered shape.
View Article and Find Full Text PDFA RNA Dodecahedral Cage Inside a Human Virus Plays a Dual Biological Role in Virion Assembly and Genome Release Control.
J Mol Biol
December 2024
Centro de Biología Molecular Severo Ochoa (CSIC-UAM), Universidad Autónoma de Madrid, 28049 Madrid, Spain. Electronic address:
Human rhinoviruses (RV) are among the most frequent human pathogens. As major causative agents of common colds they originate serious socioeconomic problems and huge expenditure every year, and they also exacerbate severe respiratory diseases. No anti-rhinoviral drugs or vaccines are available so far.
View Article and Find Full Text PDFCage-Based Metal-Organic Framework Featuring a Double-Yolk Core-Shell UL@UL Structure for Iodine Capture.
Inorg Chem
January 2025
Laboratory of Nuclear Energy Chemistry, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China.
Cage-based MOFs, with their customizable chemical environments and precisely controllable nanospaces, show great potential for the selective adsorption of guest molecules with specific structures. In this work, we have constructed a novel cage-based MOF [(CH)NH][(UO)(TMTTA)]·11.5DMF·2HO (IHEP-51), utilizing a triazine derivative poly(carboxylic acid), 4,4',4″-(((1,3,5-triazine-2,4,6-triyl)tris(((4-carboxycyclohexyl)methyl)azanediyl))tris(methylene))tribenzoic acid (HTMTTA), as an organic ligand and uranyl as a metal node.
View Article and Find Full Text PDFCooperative Multiscale-Assembly for Directional and Hierarchical Growth of Highly Oriented Porous Organic Cage Single-Crystal Microtubes and Arrays.
Angew Chem Int Ed Engl
December 2024
MOE Key Laboratory of Cluster Science, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 102488, P. R. China.
The directional assembly of porous organic molecules into long-range ordered architectures, featuring controlled hierarchical porosity and oriented pore channels with defined spatial arrangements, is a fundamental challenge in chemistry and materials science. Herein, using porous organic cages as starting units, we present a cooperative multiscale-assembly strategy enabling the simultaneous alignment of pore channels and directional hierarchical growth in a single step. At the microscopic level, we employed double solvents to manipulate the intermolecular packing of microporous tetrahedral [4+6] imine cages (CC1 and CC3), resulting in pore channel orientation.
View Article and Find Full Text PDFComputing Excited States of Very Large Systems with Range-Separated Hybrid Functionals and the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT).
J Phys Chem Lett
December 2024
Theoretical Chemistry Group, Molecular Chemistry, Materials and Catalysis Division (MOST), Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Place Louis Pasteur 1, B-1348 Louvain-la-Neuve, Belgium.
Simplified quantum chemistry (sQC) methods can routinely compute excited states for very large systems in an "all-atom" fashion. They are viable alternatives to regular multiscale schemes. sQC methods have the advantage of accounting explicitly for all of the environment at a quantum mechanical (QM) level.
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!