The potential energy surfaces of the Li(n)Si(4)(-) (n = 0-5) clusters were explored using the Kick Coalescence method. We found that, for those systems with n ≤ 2, the butterfly and parallelogram Si(4)(2-) kernels prevail as building blocks; however, when n ≥ 3, the Si(4)(4-) tetrahedral kernel, which is commonly found in heavier alkali monosilicides, MSi (M = Na, K, Rb, Cs), arises as the prevailing building block. In addition, by a natural population analysis (NPA) we found that the maximum charge transfer -4 from Li atoms to Si atoms is attained when n = 3. The addition of more Li atoms to the Si(4)(4-) system does not increase the charge transfer, but keeps it almost constant at the maximum value. We also calculated theoretical vertical electron detachment energies (VDEs) for low-lying isomers of the Li(n)Si(4)(-) (n = 0-4) clusters in order to facilitate their experimental identification.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp2074754 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
An MIL-53(FeNiCo) decorated BiVO photoanode for efficient photoelectrochemical water oxidation.
Dalton Trans
January 2025
Shanxi Key Laboratory of Gas Energy Efficient and Clean Utilization, College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan, Shanxi 030024, China.
BiVO is considered as one of the important candidate materials for photoelectrochemical water splitting technology. However, the low efficiency of charge separation and poor kinetics of water oxidation limit its performance in PEC water splitting. In this work, a BiVO/MIL-53(FeNiCo) photoanode was constructed by a facile hydrothermal deposition method, exhibiting excellent water oxidation ability under AM 1.
View Article and Find Full Text PDFNanoscale Structure and Interfacial Electrochemical Reactivity of Moiré-Engineered Atomic Layers.
Acc Chem Res
January 2025
Department of Chemistry, University of California, Berkeley, California 94720, United States.
ConspectusThe electronic properties of atomically thin van der Waals (vdW) materials can be precisely manipulated by vertically stacking them with a controlled offset (for example, a rotational offset─i.e., twist─between the layers, or a small difference in lattice constant) to generate moiré superlattices.
View Article and Find Full Text PDFModulating Built-In Electric Field Via N-Doped Carbon Dots for Robust Oxygen Evolution at Large Current Density.
Small
January 2025
School of Materials and Chemical Engineering, Xuzhou University of Technology, Xuzhou, 221018, P. R. China.
Constructing a built-in electric field (BIEF) within heterostructures has emerged as a compelling strategy for advancing electrocatalytic oxygen evolution reaction (OER) performance. Herein, the p-n type nanosheet array heterojunction NiP-NCDs-Co(OH)-NF are successfully prepared. The variation in interaction affinity between nitrogen within N-doped carbon dots (NCDs) and Ni/Co induces charge redistribution between Co and Ni in the NiP-NCDs-Co(OH)-NF-3 heterostructure, thereby enhancing the intensity of the BIEF, facilitating electron transfer, and markedly improving OER activity.
View Article and Find Full Text PDFDistance and Orientation Dependence of Triplet-Triplet Energy Transfer Couplings Based on Nonorthogonal Multireference Wave Functions.
J Phys Chem A
January 2025
Department of Chemistry, University of Louisville, Louisville, Kentucky 40292, United States.
Triplet-triplet energy transfer (TEnT) is of particular interest in various photochemical, photobiological, and energy science processes. It involves the exchange of spin and energy of electrons between two molecular fragments. Here, quasi-diabatic self-consistent field solutions were used to obtain the diabatic states involved in TEnT.
View Article and Find Full Text PDFSynthesis of Nonplanar Push-Pull Chromophores with Various Heterocyclic Moieties via [2 + 2] Cycloaddition-Retroelectrocyclization Reaction.
J Org Chem
January 2025
Department of Materials Science and Engineering, Institute of Science Tokyo, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8552, Japan.
A series of 1,1,4,4-tetracyanobuta-1,3-diene (TCBD) derivatives with various heterocyclic moieties, including pyridine, carbazole, indole, and benzothiadiazole, was newly synthesized through a [2 + 2] cycloaddition-retroelectrocyclization reaction. Symmetric electron-rich 1,3-butadiynes with end-capped heterocyclic substituents were reacted with tetracyanoethylene (TCNE), yielding the target TCBD products in 60-80% yields under ambient or mild heating conditions. The thermal stability and optical and electrochemical properties of both 1,3-butadiyne precursors and the corresponding TCBD derivatives were investigated by using thermogravimetric analysis (TGA), UV-vis spectroscopy, and cyclic voltammetry (CV).
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!