Electronic energy transfer in molecular wires is usually theoretically investigated with a harmonic bath to model the environment. The present study is a continuation of our previous work [A. Sindhu and A. Jain, Chem. Phys. Chem. 23, e2022003 (2022)] on studying the dynamics of molecular wires using surface hopping simulations. We extend our study to a 7-site model Hamiltonian and investigate the effects of an anharmonic bath on coherent energy transfer in molecular wires. We show that oscillatory and coherent population dynamics remain intact even in the presence of the anharmonic bath and further highlight the multiple channels available for energy flow in molecular wires.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1063/5.0196606 | DOI Listing |
Phys Rev Lett
December 2024
Tel Aviv University, University of Pennsylvania, Department of Chemistry, Philadelphia, Pennsylvania 19104, USA and School of Chemistry, Tel Aviv 69978, Israel.
Chiral phonons have been proposed to be involved in various physical phenomena, yet the chirality of molecular normal modes has not been well defined mathematically. Here we examine two approaches for assigning and quantifying the chirality of molecular normal modes in double-helical molecular wires with various levels of twist. First, associating with each normal mode a structure obtained by imposing the corresponding motion on a common origin, we apply the continuous chirality measure (CCM) to quantitatively assess the relationship between the chirality-weighted normal mode spectrum and the chirality of the underlying molecular structure.
View Article and Find Full Text PDFAging Cell
January 2025
Molecular Biology and Genetics Unit, Transcription and Disease Laboratory, Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru, India.
SYNGAP1 is a Ras GTPase-activating protein that plays a crucial role during brain development and in synaptic plasticity. Sporadic heterozygous mutations in SYNGAP1 affect social and emotional behaviour observed in intellectual disability (ID) and autism spectrum disorder (ASD). Although neurophysiological deficits have been extensively studied, the epigenetic landscape of SYNGAP1 mutation-mediated intellectual disability is unexplored.
View Article and Find Full Text PDFMolecular junctions (MJs) are celebrated nanoelectronic devices for mimicking conventional electronic functions, including rectifiers, sensors, wires, switches, transistors, negative differential resistance, and memory, following an understanding of charge transport mechanisms. However, capacitive nanoscale molecular junctions are rarely seen. The present work describes electrochemically (E-Chem) grown covalently attached molecular thin films of 10, 14.
View Article and Find Full Text PDFLangmuir
January 2025
Key Laboratory of Surface & Interface Science of Polymer Materials of Zhejiang Province, School of Chemistry and Chemical Engineering, Zhejiang Sci-Tech University, 928 Second Street, Zhejiang, Hangzhou 310018, China.
Molecule-electrode interfaces play a pivotal role in defining the electron transport properties of molecular electronic devices. While extensive research has concentrated on optimizing molecule-electrode coupling (MEC) involving electrode materials and molecular anchoring groups, the role of the molecular backbone structure in modulating MEC is equally vital. Additionally, it is known that the incorporation of heteroatoms into the molecular backbone notably influences factors such as energy levels and conductive characteristics.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Department of Chemistry, University of Alberta, 11227 Saskatchewan Drive, Edmonton, Alberta, Canada T6G 2G2.
Rigid, conjugated molecules are excellent candidates as molecular wires since they can achieve full extension between electrodes while maintaining conjugation. Molecular design can be used to minimize the accessible pi surface and interactions between the bridging wire and the electrode. Polyynes are archetypal molecular wires that feature a rigid molecular framework with a cross-section of a single carbon atom.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!