Supporting functional molecules on crystal facets is an established technique in nanotechnology. To preserve the original activity of ionic metallorganic agents on a supporting template, conservation of the charge and oxidation state of the active center is indispensable. We present a model system of a metallorganic agent that, indeed, fulfills this design criterion on a technologically relevant metal support with potential impact on Au(III)-porphyrin-functionalized nanoparticles for an improved anticancer-drug delivery. Employing scanning tunneling microscopy and -spectroscopy in combination with photoemission spectroscopy, we clarify at the single-molecule level the underlying mechanisms of this exceptional adsorption mode. It is based on the balance between a high-energy oxidation state and an electrostatic screening-response of the surface (image charge). Modeling with first principles methods reveals submolecular details of the metal-ligand bonding interaction and completes the study by providing an illustrative electrostatic model relevant for ionic metalorganic agent molecules, in general.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3160148 | PMC |
| http://dx.doi.org/10.1021/nn201708c | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Optimizing Electronic and Photovoltaic Properties of D-π-A Organic Dyes for DSSCs Using Density Functional Theory.
J Fluoresc
January 2025
Department of Physics \ Collage of Sciences, University of Kufa, Najaf, Iraq.
This research utilizes density functional theory to investigate the ground and excited-state properties of a new series of organic dyes with D-π-A configurations (D1-D6) for their potential application in dye-sensitized solar cells. The study focuses on modifying these dyes using various functional groups as π-bridges to optimize their electronic properties and improve their efficiency as sensitizers in DSSCs. The frontier molecular orbitals (HOMO and LUMO) were analysed to evaluate electron transfer properties.
View Article and Find Full Text PDFEffect of age-associated oxidative stress on sperm viability, acrosomal integrity and sperm apoptosis and DNA fragmentation in Sahiwal breeding bulls.
Vet Res Commun
January 2025
ARGO, ICAR- National Dairy Research Institute, Deemed University, Karnal, India.
Sperm motility is the prime functional attribute for semen quality and fertility of the bull. However, the bull's age directly affects the semen quality, and the bull's fertility and productive life decline with age. Even though research on age has been conducted in the past, it is still unclear how old a bull should be maintained at artificial insemination centers.
View Article and Find Full Text PDFCatalyst-Free Nitrogen Fixation by Microdroplets through a Radical-Mediated Disproportionation Mechanism under Ambient Conditions.
J Am Chem Soc
January 2025
State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering, Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen University, Xiamen 361005, China.
Nitrogen fixation is essential for the sustainable development of both human society and the environment. Due to the chemical inertness of the N≡N bond, the traditional Haber-Bosch process operates under extreme conditions, making nitrogen fixation under ambient conditions highly desirable but challenging. In this study, we present an ultrasonic atomizing microdroplet method that achieves nitrogen fixation using water and air under ambient conditions in a rationally designed sealed device, without the need for any catalyst.
View Article and Find Full Text PDFRegulating Lithium-Ion Transport in PEO-Based Solid-State Electrolytes through Microstructures of Clay Minerals.
ACS Appl Mater Interfaces
January 2025
Research Center of Resource Chemistry and Energy Materials, Key Laboratory of Clay Mineral of Gansu, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, P.R. China.
Clay minerals show significant potential as fillers in polymer composite solid electrolytes (CSEs), whereas the influence of their microstructures on lithium-ion (Li) transport properties remains insufficiently understood. Herein, we design advanced poly(ethylene oxide) (PEO)-based CSEs incorporating clay minerals with diverse microstructures including 1D halloysite nanotubes, 2D Laponite (Lap) nanosheets, and 3D porous diatomite. These minerals form distinct Li transport pathways at the clay-PEO interfaces due to their varied structural configurations.
View Article and Find Full Text PDFExploring Mechanism and Kinetics of 1,4-Dioxane Oxidative Degradation by OH Radical: A Computational Quantum Chemistry Investigation.
J Comput Chem
January 2025
Instituto de Química, Universidade de Brasília, Brasília, Brazil.
This study aims to shed light on the mechanism and kinetics of 1,4-dioxane degradation by hydroxyl radical (OH) across various solvation conditions to evaluate electronic and structural properties at the MP2/aug-cc-pVTZ level. Transition states (TS) structures determined in the gas phase and SMD solvation model reveal similar hydrogen abstraction patterns. In contrast, the explicit solvation model (ES) introduces significant changes, suggesting a kinetic preference for axial pathways.
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!