This work brings together diamond anvil cell techniques, vibrational spectroscopies, and complementary lattice dynamics calculations to investigate pressure-induced local lattice distortions in α-Co[N(CN)2]2. Analysis of mode behavior and displacement patterns reveals a series of pressure-driven transitions that modify the CoN6 counter-rotations, distort the octahedra, and flatten the C-N(ax)-C linkages. These local lattice distortions may be responsible for the low temperature magnetic crossover. We also discuss prospects for negative thermal expansion and show that there is not a straightforward low pressure pathway between the pink α and blue β ambient pressure phases of Co[N(CN)2]2.
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Phys Chem Chem Phys
September 2020
Key Laboratory of Special Function Materials and Structure Design, Ministry of Education, Lanzhou University, Lanzhou 730000, China.
The controllable design and precise modulation of the functional properties of materials based on theoretical calculations has always been the goal of materials researchers. Through the comparative analysis of theoretical calculations and experimental phenomena, physical properties, including optical properties, electrical conductivity, and dielectric properties, can be further comprehended. In this work, on the basis of the first-principles calculations of many inorganic compounds, we selected BaSnSiO (BSSO) as the research focus and found that it contained two cationic sites with completely different electronic characteristics.
View Article and Find Full Text PDFRadiat Oncol
January 2025
Department of Radiotherapy, Changzhou Cancer Hospital, Honghe Road, Xinbei Area, Changzhou, 213032, China.
Purpose: Conventional radiotherapy (CRT) has limited local control and poses a high risk of severe toxicity in large lung tumors. This study aimed to develop an integrated treatment plan that combines CRT with lattice boost radiotherapy (LRT) and monitors its dosimetric characteristics.
Methods: This study employed cone-beam computed tomography from 115 lung cancer patients to develop a U-Net + + deep learning model for generating synthetic CT (sCT).
Nano Lett
January 2025
Center for Quantum Nanoscience, Institute for Basic Science, Seoul 03760, South Korea.
We demonstrate the reversible control of interactions between a local molecular spin, hosted within an iron phthalocyanine (FePc) molecule, and the conduction electrons of a supporting Au(111) surface. Using the tip of a scanning tunneling microscope, we deliberately and reversibly manipulate the adsorption configuration of the molecule relative to the underlying substrate lattice. Different rotation configurations lead to noticeable changes in the differential conductance measured on the FePc molecules.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
School of Chemistry and Chemical Engineering/Institute of Clean Energy and Materials/Guangzhou Key Laboratory for Clean Energy and Materials, Guangzhou University, Guangzhou Higher Education Mega Center, 230 Wai Huan Xi Road, Guangzhou, Guangdong 510006, People's Republic of China.
Intentional doping plays a pivotal role in customizing metal halides' electronic and optical features. This work manipulates the incorporation and distribution of Mn in Cu(I) halide by controlling the elemental steps involved in the growth-doping kinetics as well as investigates the localized lattice and electronic structures in different doping configurations. Complementary experimental and theoretical results demonstrate that a uniform and relatively high Mn doping level can be achieved by a step-tailored strategy that encompasses reducing the growth rate of the halide matrix, enhancing the surface adsorption of Mn, and facilitating the incorporation of the dopants.
View Article and Find Full Text PDFNanoscale Adv
December 2024
Department of Biological Sciences and Engineering, Indian Institute of Technology Palakkad Palakkad Kerala 678 623 India.
Since the initial publication on the first TiCT MXene in 2011, there has been a significant increase in the number of reports on applications of MXenes in various domains. MXenes have emerged as highly promising materials for various biomedical applications, including photothermal therapy (PTT), drug delivery, diagnostic imaging, and biosensing, owing to their fascinating conductivity, mechanical strength, biocompatibility and hydrophilicity. Through surface modification, MXenes can mitigate cytotoxicity, enhance biological stability, and improve histocompatibility, thereby enabling their potential use in biomedical applications.
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