Article
Materials Science, Coatings & Films
Md Rezaul Karim, Zhaoying Chen, Zixuan Feng, Hsien-Lien Huang, Jared M. Johnson, Marko J. Tadjer, Jinwoo Hwang, Hongping Zhao
Summary: In this study, heteroepitaxy of beta -Ga2O3 films on diamond substrates was successfully achieved, demonstrating the feasibility of potential device design and device fabrication with efficient thermal management. The Si-doped beta -Ga2O3 film exhibited N-type electrical conductivity, showcasing the potential for application in high power and high frequency devices. The interface between beta -Ga2O3 and diamond was found to be void-free, essential for high rate of heat transfer across the interface.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2021)
Article
Chemistry, Physical
John Isaac Enriquez, Fahdzi Muttaqien, Masato Michiuchi, Kouji Inagaki, Masaaki Geshi, Ikutaro Hamada, Yoshitada Morikawa
Summary: A study of diamond oxidation mechanism revealed that oxygen adsorption causes C-dimer bond breaking, with the formation of ether chains at higher surface coverage. CO desorption creates point defects that determine preferred etching direction and surface reconstruction. The research provides insights into the atomic-level processes involved in diamond oxidative etching.
Article
Multidisciplinary Sciences
Meiyan Jiang, Chengke Chen, Ping Wang, Difeng Guo, Sijia Han, Xiao Li, Shaohua Lu, Xiaojun Hu
Summary: Researchers have discovered that diamonds are formed from graphite through phase transformation, rather than etching by hydrogen and carbon species piling up, providing a new approach to prepare large-area diamonds based on large-sized graphite under normal pressure. This finding also contributes to the understanding of the growth mechanism of materials with sp(2) and sp(3) electronic configurations.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Engineering, Environmental
Wei Liu, Hongjian Tang, Daoyin Liu
Summary: This paper uses computational fluid dynamics (CFD) population balance model (PBM) to predict particle size distribution during chemical vapor deposition (CVD) and density functional theory (DFT) calculations to explore reaction mechanisms. The results show that gas phase hydrolysis reaction of TiCl4 can be simplified into two processes: hydrolysis of TiCl4 to form TiO(OH)2 and decomposition of TiO(OH)2 to TiO2. Simulations reveal that the energy barriers of surface reactions are generally lower than gas phase reactions, with the largest energy barrier occurring on the surface of (TiO2)6 nanoclusters. The study also predicts the evolution of particle size distribution of nanoparticles in a CVD reactor, which agrees with experimental measurements.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Materials Science, Coatings & Films
Ippei Tanaka, Hiroshi Okubo, Yasunori Harada
Summary: The study investigates the synthesis of diamonds on three-dimensional metal surfaces using MVP deposition, focusing on how pressure and bias voltage influence the diamond structure. The results show that MVP makes it possible to deposit diamond on 3D shape substrates, with diamond particles created at specific bias voltages and methane concentrations.
SURFACE & COATINGS TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Mikhail Aleksandrovich Lobaev, Alexey Mikhailovich Gorbachev, Dmitry Borisovich Radishev, Anatoly Leontievich Vikharev, Sergey Aleksandrovich Bogdanov, Vladimir Aleksandrovich Isaev, Mikhail Nikolaevich Drozdov
Summary: The study explores the incorporation of silicon in diamond through the growth conditions of epitaxial layers in a CVD reactor using a gas mixture of hydrogen, methane, and silane. Factors such as methane and silane flows, substrate temperature, gas mixture pressure, and substrate misorientation angle were examined. The carbon content in the gas mixture was found to have a significant impact on the incorporation of silicon into diamond. The efficiency of SiV center formation was highest at substrate misorientation angles between 2 and 4 degrees.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
(2023)
Article
Multidisciplinary Sciences
Andrew G. Tomkins, Nicholas C. Wilson, Colin MacRae, Alan Salek, Matthew R. Field, Helen E. A. Brand, Andrew D. Langendam, Natasha R. Stephen, Aaron Torpy, Zsanett Pinter, Lauren A. Jennings, Dougal G. McCulloch
Summary: Ureilite meteorites, which may be the only samples from a dwarf planet's mantle, contain abundant diamonds. Electron microscopy reveals the distribution of lonsdaleite, diamond, and graphite in ureilites, suggesting a formation process involving pseudomorphic replacement of graphite by lonsdaleite, followed by diamond and graphite formation. This process could be used to manufacture shaped lonsdaleite at high pressure and also provides a model that reconciles conflicting observations about diamond formation in ureilites.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Materials Science, Coatings & Films
Abdulkadeer Mohammedi Jetpurwala, Malay Dikshit
Summary: The study established diamond coating on tungsten carbide burs using Chemical Vapor Deposition (CVD) and assessed its adherence at high rotational speeds, showing that Nano crystalline diamond (NCD) coating demonstrated better adherence compared to Microcrystalline diamond (MCD). The maximum loss of diamond film was 33 μm for NCD and 91 μm for MCD after nine repeated cavity preparations, demonstrating NCD's superior wear resistance.
SURFACE & COATINGS TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Abdelrahman Zkria, Hiroki Gima, Eslam Abubakr, Ashraf Mahmoud, Ariful Haque, Tsuyoshi Yoshitake
Summary: This report presents the synthesis of nanocrystalline diamond (NCD) films by physical vapor deposition method and investigates the effect of nitrogen doping on their structure and electrical conductivity through spectroscopic analysis.
Article
Chemistry, Physical
Guoyong Yang, Yunxiang Lu, Bo Wang, Yue Xia, Huanyi Chen, Hui Song, Jian Yi, Lifen Deng, Yuezhong Wang, He Li
Summary: Textured diamond film was deposited on single crystalline silicon through pre-seeding by diamond nanosheets, resulting in a new strategy for preparing textured diamond film.
Article
Nanoscience & Nanotechnology
Xiaoyang Zhong, Rob Jordan, Jiun-Ruey Chen, Jeffery Raymond, Joerg Lahann
Summary: As the current top-down microchip manufacturing processes approach their resolution limits, alternative patterning technologies with high feature densities and nanometer resolution are needed. This study investigates the impact of thermodynamic processes on the area selectivity of chemical vapor deposition (CVD) polymerization of functional [2.2]paracyclophanes (PCP). Adhesion mapping by atomic force microscopy (AFM) reveals the geometric features of polymer islands formed under different deposition conditions. A kinetic model is developed to predict area-selective and nonselective CVD parameters for the same polymer/substrate ensemble (PPX-C + Cu), highlighting the potential for thermodynamic control in tuning area selectivity.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Haoqiang Cheng, Yaji Huang, Zhicheng Zhu, Mengzhu Yu, Wentao Xu, Zhiyuan Li, Yixuan Xiao
Summary: This study investigated the adsorption characteristics and reaction mechanism of calcium-based adsorbents for cadmium vapor through adsorption experiments and density functional theory (DFT) methods. The results showed that CaO had better adsorption performance for cadmium vapor compared to Ca(OH)2, Calcite, and CaSO4. The adsorption capacity of CaO for cadmium increased initially and then decreased with increasing temperature. DFT calculations revealed that CaO had good adsorption capacity for various Cd species, with the order of adsorption capacity being CdO > CdCl2 > CdCl > Cd. This research provides a reference for the application of heavy metal vapor capture technology based on calcium-based minerals.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Fan Zhou, Naichao Chen, Fasong Ju
Summary: By increasing the chemical reaction rate and using graphene oxide particles as adsorbents, it is possible to deposit diamond coatings with large grain size and high thickness on silicon nitride substrates. The dispersed particles can enhance the adhesive strength and crack resistance of the diamond coating, making it a potential technique for achieving desired coatings through accelerated CVD chemical reactions.
Article
Materials Science, Coatings & Films
D. S. Misra
Summary: Single crystal diamonds grown by chemical vapor deposition (CVD) are gaining acceptance in the market for gem purposes and various applications. The nitrogen concentration in CVD diamond crystals is a major concern for certain applications, but it can be tolerated for gem purposes. This study investigates the correlation of nitrogen in different forms of vacancy centers in CVD diamond crystals with different fluorescence properties.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2023)
Article
Materials Science, Multidisciplinary
F. Lloret, B. Soto, R. Rouzbahani, M. Gutierrez, K. Haenen, D. Araujo
Summary: Diamond n-type layers are crucial for diamond-based electronic technology. Phosphorus doping has been successfully carried out on (111)-oriented diamond substrates, but reproducible results for (100) growth orientations have not been obtained yet. This study grows three samples using microwave plasma-enhanced chemical vapor deposition on diamond (100)-oriented high pressure high temperature substrates. Different growth mechanisms and characteristics are observed for each methane content used. The sample with step flow growth mechanism shows increased phosphorus incorporation and good surface quality, making it suitable for fabrication of the n-type layer.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Chemistry, Organic
Xianjun Xu, Huangdi Feng, Xiaoyong Zhang, Liangliang Song, Luc Van Meervelt, Johan Van der Eycken, Jeremy N. Harvey, Erik V. Van der Eycken
Summary: A palladium-catalyzed reaction for the synthesis of fused polycyclic indolizines has been developed. Experimental and theoretical studies suggest that the reaction involves C-C and C-O bond cleavage, providing a new approach for heterocycle synthesis.
Article
Chemistry, Physical
Xiaoyong Zhang, Pierre-Louis Lefebvre, Jeremy N. Harvey
Summary: The solvent environment has minimal influence on transition state passage dynamics of the Diels-Alder reaction in aprotic solvents, with the notable effect occurring far from the transition state region where reactants are caged within the reactant well.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Julien Escudero, Pieter Mampuys, Carl Mensch, Charles B. Bheeter, Robby Vroemans, Romano V. A. Orru, Jeremy Harvey, Bert U. W. Maes
Summary: o-Phenylene N-substituted iminocarbonates can be obtained through aerobic Ni-catalyzed reaction of readily available catechols and isocyanides. The choice of oxidant and absence of base are crucial to avoid unwanted catechol oxidation. This method is generally applicable to other oxidation-sensitive aromatic 1,2-bisnucleophiles, providing a new approach to important bicyclic heterocycles.
Article
Chemistry, Multidisciplinary
Stefan Lulf, Luxuan Guo, Tobias Parchomyk, Jeremy N. Harvey, Konrad Koszinowski
Summary: This study investigates the oxidative addition of organyl halides to phenylferrate anions in the gas phase, revealing the impact of different iron complexes on reactivity and reaction pathways. DFT calculations provide insights into the high reactivity of Ph2Fe(I)(-) complex.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Ahmed M. Rozza, Marcell Papp, Neil R. McFarlane, Jeremy N. Harvey, Julianna Olah
Summary: This study used a combination of theoretical tools to investigate various aspects of NO binding and reaction intermediates. The results suggest that NO binding leads to conformational changes in the protein.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Review
Biochemistry & Molecular Biology
Tolga N. Karsili, Barbara Marchetti, Marsha Lester, Michael N. R. Ashfold
Summary: This article reviews the current knowledge about the electronic spectroscopy of Criegee intermediates (CIs), with a focus on atmospherically relevant CIs and conjugated carbene-derived CIs of interest in synthetic chemistry. The article also summarizes the photochemical data reported to date, including studies on photo-induced fission of the terminal O-O bond and speculations about possible alternate decay processes for CIs following non-adiabatic coupling and dissociation.
PHOTOCHEMISTRY AND PHOTOBIOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Pablo Ramos-Sanchez, Jeremy N. Harvey, Jose A. Gamez
Summary: A novel algorithm is proposed to explore the chemical space by generating reaction networks using heuristics based on chemical theory. The algorithm improves performance by considering only transformations that break two chemical bonds and form two new ones. It estimates energy barriers using quantum chemical calculations and can also identify missed species during the previous step to further define the reaction network. The algorithm has successfully identified the most important reaction pathways in five different chemical reactions.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Andrea Daru, Carlos Martin-Fernandez, Jeremy N. Harvey
Summary: This article presents a mechanistic investigation of the iron-catalyzed Kumada reaction involving clusters as active species. It suggests that 11- and 13-coordinated clusters are fundamental for initiating the reaction, and proposes a classic initiation step.
Article
Chemistry, Physical
Tamara Rinkovec, Demian Kalebic, Mark Van der Auweraer, Wim Dehaen, Jeremy N. Harvey, Steven De Feyter
Summary: In this study, the effect of concentration on the self-assembled molecular network formation process was investigated using scanning tunneling microscopy. Isophthalic acids were chosen as a model system, and the adsorption behavior was evaluated at the nanoscale. The results showed the existence of a critical concentration for self-assembly, with the molecular structure having a significant impact on this threshold value. Furthermore, highly cooperative behavior was observed at the liquid/solid interface, providing a rare example of quantitative measurement of cooperative phenomena.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Biochemistry & Molecular Biology
Anastasia V. Lilina, Simon Leekens, Hani M. Hashim, Pieter-Jan Vermeire, Jeremy N. Harvey, Sergei V. Strelkov
Summary: Intermediate filaments (IFs) are essential components of the metazoan cytoskeleton, but their molecular architecture and assembly process are not fully understood. This study investigated the structure and stability of human vimentin, a model IF protein, and found that different regions of the protein have varying stability. These findings contribute to a better understanding of the molecular mechanisms driving IF assembly.
Article
Chemistry, Physical
Tolga Yaman, Jeremy N. N. Harvey
Summary: Novel density functional theory (DFT) calculations were performed to investigate the mechanism of a base-free Suzuki-Miyaura cross-coupling reaction with phosphine ligands. The results are consistent with experimental findings and suggest a mechanism involving recycling of the arylboronic acid moiety. Our calculations focus on the transmetalation and reductive elimination steps.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Maarten Konings, Jeremy N. Harvey, Jeïrome Loreau
Summary: In this work, Gaussian process regression machine learning representations of the three lowest coupled 2A' adiabatic electronic potential energy surfaces of the ArH2+ reactive system are presented. The nonadiabatic coupling matrix elements are also calculated. Accurate ab initio electronic structure calculations, taking into account the spin-orbit coupling, serve as input for the machine learning training process. The fitted potential energy surfaces show high accuracies, meeting the requirements for chemical dynamics at low temperature.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Stuart W. Crane, Jason W. L. Lee, Michael N. R. Ashfold, Daniel Rolles
Summary: Coulomb explosion imaging (CEI) methods are increasingly used to explore and distinguish the static stereo-configurations of small quantum systems. By using ultrafast laser pulses, CEI experiments can track the time-evolution of molecular structures and advance understanding of molecular fragmentation processes. This Perspective highlights two emerging families of dynamical studies: 'one-colour' studies and 'two-colour' studies, which provide new insights into molecular fragmentation processes and charge transfer processes with better stereochemical control.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Tamara Rinkovec, Demian Kalebic, Mark Van der Auweraer, Wim Dehaen, Jeremy N. Harvey, Steven De Feyter
Summary: This study investigates the effect of concentration on the self-assembly process of molecular networks using scanning tunneling microscopy. The research aims to improve the understanding of 2D supramolecular chemistry by obtaining quantitative data. The results show highly cooperative behavior and the significant impact of molecular structure on the critical concentration.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Joseph W. McManus, Tiffany Walmsley, Kiyonobu Nagaya, James R. Harries, Yoshiaki Kumagai, Hiroshi Iwayama, Michael N. R. Ashfold, Mathew Britton, Philip H. Bucksbaum, Briony Downes-Ward, Taran Driver, David Heathcote, Paul Hockett, Andrew J. Howard, Edwin Kukk, Jason W. L. Lee, Yusong Liu, Dennis Milesevic, Russell S. Minns, Akinobu Niozu, Johannes Niskanen, Andrew J. Orr-Ewing, Shigeki Owada, Daniel Rolles, Patrick A. Robertson, Artem Rudenko, Kiyoshi Ueda, James Unwin, Claire Vallance, Michael Burt, Mark Brouard, Ruaridh Forbes, Felix Allum
Summary: This study investigates the fragmentation dynamics of 1-iodopropane and 2-iodopropane after interaction with intense femtosecond laser pulses using experimental ion imaging. The resulting polycation fragments are analyzed using covariance imaging analysis, and contributions from three-body concerted and sequential fragmentation mechanisms are isolated. The angular distribution of the fragment ions is found to be more complex than previous studies, and differs significantly between the two isomeric species. Detailed physical insights into the fragmentation dynamics are obtained through simulations and analysis of the dissociation channels of interest.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)