Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.44.1918 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
First principles design of multifunctional spintronic devices based on super narrow borophene nanoribbons.
Sci Rep
January 2025
Shandong Key Laboratory of Medical Physics and Image Processing & Shandong Provincial Engineering and Technical Center of Light Manipulations, School of Physics and Electronics, Shandong Normal University, Jinan, 250358, China.
Borophene, as a new material with various configurations, has attracted significant research attention in recent years. In this study, the electronic properties of a series of χ-type borophene nanoribbons (BNRs) are investigated using a first-principles approach. The results show that the width and edge pattern of the nanoribbons can effectively tune their electronic properties.
View Article and Find Full Text PDFRecent Advances in Ozone Photochemistry: A Lambda Doublet Propensity and Spin-Forbidden Channels.
Annu Rev Phys Chem
January 2025
2Department of Chemistry, Texas A&M University, College Station, Texas, USA; email:
Recent studies on ozone photodissociation in the Hartley and Huggins bands have provided new insights into the dissociation dynamics and product state distributions. A Λ-doublet propensity in the photodissociation has been identified through experiment and theory as the origin of the oscillatory O(a1Δ) rotational distributions and provides a promising diagnostic for determining the relative contributions of 3' and 3″ states in Huggins band spin-forbidden processes. Recent experiments on spin-forbidden dissociation have provided detailed information about the vibrational and rotational distributions of the O products and the branching ratios between the O electronic states, serving as a motivation for high-level theory.
View Article and Find Full Text PDFSpin Chains with Highly Quantum Character through Strong Covalency in CaCrN.
J Am Chem Soc
January 2025
Materials Department, University of California, Santa Barbara, Santa Barbara, California 93106, United States.
The insulating transition metal nitride CaCrN consists of sheets of triangular [CrN] units with symmetry that are connected via quasi-1D zigzag chains. Due to strong covalency between Cr and N, Cr ions are unusually low-spin, and = 1/2. Magnetic susceptibility measurements reveal dominant quasi-1D spin correlations with very large nearest-neighbor antiferromagnetic exchange = 340 K and yet no sign of magnetic order down to = 0.
View Article and Find Full Text PDFComputational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity.
Biochemistry
January 2025
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Mononuclear Fe enzymes such as heme-containing cytochrome P450 enzymes catalyze a variety of C-H activation reactions under ambient conditions, and they represent an attractive platform for engineering reactivity through changes to the native enzyme. Using density functional theory, we study both native Fe and non-native group 8 (Ru, Os) and group 9 (Ir) metal centers in an active site model of P450. We quantify how changing the metal changes spin state preferences throughout the catalytic cycle.
View Article and Find Full Text PDFChiral induction at the nanoscale and spin selectivity in electron transmission in chiral methylated BEDT-TTF derivatives.
Nanoscale
January 2025
Department of Engineering "Enzo Ferrari", (DIEF), Univ. of Modena, Via Vivarelli 10, 41125 Modena, Italy.
Great efforts have been made in the last few decades to realize electronic devices based on organic molecules. A possible approach in this field is to exploit the chirality of organic molecules for the development of spintronic devices, an applicative way to implement the chiral-induced spin selectivity (CISS) effect. In this work we exploit enantiopure tetrathiafulvalene (TTF) derivatives as chiral inducers at the nanoscale.
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!