Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.54.12162 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Affinity for OH Produces Four-Coordinated Zn Impurities in Hydrated Amorphous Calcium Carbonate.
Inorg Chem
January 2025
Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Using ab initio based molecular dynamics and electronic structure calculations, we show that Zn impurities in hydrated amorphous calcium carbonate (ACC) have a much lower coordination number than other divalent impurities due to covalent interactions between the 3d Zn shell and the oxygen atoms of the carbonate and water groups. The local structure around Zn in ACC, including the predicted low coordination number, is confirmed by X-ray absorption spectroscopy of synthetic Zn-bearing ACC. The strong Zn-O chemical interaction leads to substantial water dissociation and slightly disrupts the hydrogen bonding network.
View Article and Find Full Text PDFPrediction of the Topologically Nontrivial Phase in Three-Dimensional ABX Zintl Compounds.
ACS Omega
January 2025
Department of Physics, National Sun Yat-Sen University, Kaohsiung 80424, Taiwan.
Zintl compounds have garnered research interest due to their diverse technological applications. Utilizing first-principles calculations, we performed a systematic study of ABX (A = Li, Na, K, Rb, or Cs; B = Si, Ge, Sn, or Pb; and X = P, As, Sb, or Bi) Zintl materials with the 6 KSnSb-type structure. Notably, six ABX Zintl compounds (RbSiBi, CsSiBi, LiGeBi, KGeBi, RbGeBi, and CsGeBi) were found to have topologically nontrivial phases, as demonstrated by the invariant computed using the hybrid functional HSE06.
View Article and Find Full Text PDFExploring the Impact of Ionic Additives on the Structure and Energetics of Dye-Sensitized NiO Interfaces: Insights from Electrochemistry and First-Principles Calculations.
ACS Appl Mater Interfaces
January 2025
Université de Lorraine and CNRS, LPCT, UMR 7019, F-54000 Nancy, France.
The efficient functioning of dye-sensitized solar cells (DSSCs) is governed by the interplay of three essential components: the semiconductor, the dye, and the electrolyte. While the impact of the electrolyte composition on the device's performance has been extensively studied in n-type DSSCs, much less is known about p-type-based devices. Here, we investigate the effect of potential-determining ions on the energetics and stability of dye-sensitized NiO surfaces by using electrochemical, ab initio molecular dynamics simulations, and ab initio electronic structure calculations.
View Article and Find Full Text PDFRefining potential energy surface through dynamical properties via differentiable molecular simulation.
Nat Commun
January 2025
Institute of Materials Research, Tsinghua Shenzhen International Graduate School (TSIGS), Shenzhen, PR China.
Recently, machine learning potential (MLP) largely enhances the reliability of molecular dynamics, but its accuracy is limited by the underlying ab initio methods. A viable approach to overcome this limitation is to refine the potential by learning from experimental data, which now can be done efficiently using modern automatic differentiation technique. However, potential refinement is mostly performed using thermodynamic properties, leaving the most accessible and informative dynamical data (like spectroscopy) unexploited.
View Article and Find Full Text PDFUltrafast Dissociation Dynamics of the Sensitive Explosive Ethylene Glycol Dinitrate.
J Phys Chem Lett
January 2025
Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, United States.
Ethylene glycol dinitrate (EGDN) is a nitrate ester explosive widely used in military ordnance and missile systems. This study investigates the decomposition dynamics of the EGDN cation using a comprehensive approach that combines femtosecond time-resolved mass spectrometry (FTRMS) experiments with electronic structure and molecular dynamics computations. We identify three distinct dissociation time scales for the metastable EGDN cation of approximately 40-60 fs, 340-450 fs, and >2 ps.
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!