Mechanical and electronic properties of hypothetical carbon nanostructures, on the basis of C28 building blocks, hyperdiamond and hyperlonsdaleite, have been investigated with DFT based methods. The low mass density and large internal surface suggest applications as catalyst, nanosieve and gas storage material. We estimate the active volume accessible by H2. Special emphasis is given to the possibility to tune their properties by endo- and exohedral intercalation with Zn, Ti and K. While endohedral intercalation with Zn does not affect the overall structure, endohedral Ti intercalation has different consequences on the structural stability of the two allotropes. Exohedral intercalation with K leads to an ionic fullerite phase with metallic conductivity.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1039/b604737h | DOI Listing |
Chemistry
January 2025
Friedrich-Alexander-Universität Erlangen-Nürnberg: Friedrich-Alexander-Universitat Erlangen-Nurnberg, Department of Materials Science and Engineering, Institute of Materials for Electronics and Energy Technology (i-MEET), Martensstraße 7, 91058, Erlangen, GERMANY.
Perovskite solar cells (PSCs) have recently achieved over 26% power conversion efficiency, challenging the dominance of silicon-based alternatives. This progress is significantly driven by innovations in hole transport materials (HTMs), which notably influence the efficiency and stability of PSCs. However, conventional organic HTMs like PTAA, although highly efficient, suffer from thermal degradation, moisture ingress, and high cost.
View Article and Find Full Text PDFAdv Sci (Weinh)
January 2025
Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra, 400076, India.
Stabilizing large easy-axis type magnetic anisotropy in molecular complexes is a challenging task, yet it is crucial for the development of information storage devices and applications in molecular spintronics. Achieving this requires a deep understanding of electronic structure and the relationships between structure and properties to develop magneto-structural correlations that are currently unexplored in the literature. Herein, a series of five-coordinate distorted square pyramidal Co complexes [Co(L)(X)].
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland.
The development of stable and tunable polycyclic aromatic compounds (PACs) is crucial for the advancement of organic optoelectronics. Conventional PACs, such as acenes, often suffer from poor stability due to photooxidation and oligomerization, which are linked to their frontier molecular orbital energy levels. To address these limitations, we designed and synthesized a new class of π-expanded indoloindolizines by merging indole and indolizine moieties into a single polycyclic framework.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, Brandeis University, 415 South Street, Waltham, Massachusetts 02453, United States.
The photocatalytic efficiency of materials such as graphene and noble metal nanoclusters depends on their plasmon lifetimes. Plasmon dephasing and decay in these materials is thought to occur on ultrafast time scales, ranging from a few femtoseconds to hundreds of femtoseconds and longer. Here we focus on understanding the dephasing and decay pathways of excited states in small lithium and silver clusters and in plasmonic states of the π-conjugated molecule anthracene, providing insights that are crucial for interpreting optical properties and photophysics.
View Article and Find Full Text PDFHeliyon
January 2025
BRITElab, Harry Perkins Institute of Medical Research, QEII Medical Centre Nedlands and Centre for Medical Research, The University of Western Australia, Perth, Australia.
Breast-conserving surgery accompanied by adjuvant radiotherapy is the standard of care for patients with early-stage breast cancer. However, re-excision is reported in 20-30 % of cases, largely because of close or involved tumor margins in the specimen. Several intraoperative tumor margin assessment techniques have been proposed to overcome this issue, however, none have been widely adopted.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!