Article
Chemistry, Multidisciplinary
Sara Nilsson, Monia R. Nielsen, Joachim Fritzsche, Christoph Langhammer, Shima Kadkhodazadeh
Summary: In this study, the oxidation of single Cu nanoparticles was investigated using environmental scanning transmission electron microscopy and in situ electron energy-loss spectroscopy. The competitive activation of different mechanisms under different conditions and their effects on the particle morphology were revealed. The plasmonic response of individual particles during oxidation was analyzed using finite-difference time-domain electrodynamic simulations.
Article
Chemistry, Physical
Peijiao Fang, Baiwei Wang, C. P. Mulligan, T. M. Murray, S. Khare, Daniel Gall
Summary: In this study, tungsten carbide films were sputter-deposited onto Mg0(001) substrates at 400 degrees C in Ar - CH4 gas mixtures. The films were found to contain amorphous carbon and carbon vacancies. The epitaxial relationship between the cubic WCy phase layers and the substrate was demonstrated through X-ray diffraction and transmission electron microscopy analyses.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Chenglong Qin, Yushu Yu, Zihan Xu, Jiguang Du, Liang Zhao, Gang Jiang
Summary: Density functional theory (DFT) calculations were used to study reactions on the surface of uranium monocarbide (UC) when in contact with O atoms and O2 molecules. The study found that the conventional GGA method can provide reasonable results for surface systems. The adsorption of O atoms was found to vary depending on coverage, with preference for adsorption at the hollow sites for 1 and 0.5 monolayers (ML) and atop the U atom for 0.25 ML. The diffusion properties of O atoms on the surface were found to be different for different diffusion paths. Surface adsorption of O2 was non-dissociative when adsorbed atop the U atom, but dissociative for other sites.
Article
Chemistry, Physical
Maximilian Ammon, Mirunalini Devarajulu, Yi Liu, Martin Gurrath, Dominik Lungerich, Norbert Jux, Bernd Meyer, Sabine Maier
Summary: In this study, the adsorption and self-assembly behavior of Zn-pCNTPP on KBr and MgO surfaces were investigated using nc-AFM and DFT methods. The results show that Zn-pCNTPP forms self-assembled networks on both surfaces and adopts a planar adsorption configuration. There are differences in the adsorption process on KBr and MgO surfaces, with multiple adsorption sites and more complex adsorption interactions occurring on MgO.
Article
Physics, Multidisciplinary
D. Stryukov, A. Pavlenko, Ya Yu Matyash, A. Nazarenko
Summary: High quality Ba2NdFeNb4O15 epitaxial films with thicknesses ranging from 10 nm to 1 μm have been successfully fabricated by RF cathode sputtering. The films exhibit orientational domains with a 18.4-degree in-plane rotation and tetragonal unit cell. The surface of the films is smooth and the presence of orientational domains does not affect the surface relief. X-ray diffraction, atomic force microscopy and energy dispersive elemental analysis confirm the absence of impurities in the obtained films.
Article
Materials Science, Multidisciplinary
Denise J. Erb, Peco Myint, Kenneth Evans-Lutterodt, Karl Ludwig, Stefan Facsko
Summary: The ion-induced nanoscale pattern formation on a crystalline Ge(001) surface was observed in real time using GISAXS. The analysis of GISAXS intensity maps revealed the temporal evolution of geometric parameters characterizing the changing pattern morphology. Good agreement was found for the temporal evolution of the polar facet angle, characteristic length, and surface roughness in the nonlinear regime when compared with theoretical predictions and simulations of the patterning process based on a continuum equation.
Article
Chemistry, Physical
Abhishek Mitra, Matthew R. Hermes, Minsik Cho, Valay Agarawal, Laura Gagliardi
Summary: In this study, density matrix embedding theory (DMET) was used to calculate the adsorption energy of CO on the MgO(001) surface, demonstrating the potential of quantum embedding methods in understanding gas molecule adsorption on metal oxide surfaces.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Samantha Francis, Alexandre Boucher, Glenn Jones, Alberto Roldan
Summary: In this study, the digestion and growth mechanism of gold clusters on MgO surface were investigated using ab-initio calculations and microkinetic simulations. A unique cluster trend and the temperature range of presence of single atoms on the surface were identified.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
H. Mes-adi, R. Herbazi, M. Lablali, K. Saadouni, M. Mazroui
Summary: In this study, the formation process of Al thin film on NiAl alloy material was investigated using molecular dynamics simulation. The results showed that Al atoms initially followed a bilayer-like growth mode for both Al-terminated and Ni-terminated surfaces. However, the behavior of Al adatoms became different on the two surfaces upon further deposition. The stress analysis indicated that the Al film on the Al-terminated surface had compressive stress, while on the Ni-terminated surface, it had tensile stress. The lattice parameter and surface roughness were also found to be influenced by the termination surface.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Engineering, Environmental
Guobo Chen, Xia Li, Haizhou Zhao, Meng Qiu, Shuwei Xia, Liangmin Yu
Summary: This study investigates the interaction mechanisms between metal-doped kaolinite surfaces and heavy metal mercury, using first principles, and finds that chloride has a significant influence on this interaction.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Jian Song, Songsong Yao, Quan Li, Jiamiao Ni, Zhuoxin Yan, Kunming Yang, Guisen Liu, Yue Liu, Jian Wang
Summary: Engineering the surface orientation of fcc metals to the {111} plane can enhance their oxidation resistance. In this study, a reconstructed surface layer with the {111} orientation was observed on high-temperature deposited Gr/{001} Cu surface. A surface melting-solidification mechanism dominated by Gr/Cu interfacial energy and promoted by high-temperature surface melting was proposed to explain the surface reconstruction process. These findings suggest a possible strategy to enhance the surface properties of fcc metals through engineering surface crystallography.
Article
Chemistry, Multidisciplinary
Hicham Zaid, Koichi Tanaka, Michael Liao, Mark S. Goorsky, Suneel Kodambaka, Hanna Kindlund
Summary: Refractory high-entropy alloy nitride (VNbTaMoW)N layers were successfully grown on single-crystalline MgO(001) via ultrahigh vacuum direct current magnetron sputtering in Kr/N-2 gas mixtures. The alloy nitride film exhibits a dense columnar microstructure near the substrate-film interface with the growth of rather unusual 111-textured nanorods through self-organization on isostructural MgO(001).
Article
Chemistry, Physical
Azza Hadj Youssef, Gitanjali Kolhatkar, Ifeanyichukwu C. Amaechi, Rajesh Katoch, Yoandris Gonzalez, Alexandre Merlen, Andreas Ruediger
Summary: Controlled post-annealing of SrTiO3 thin films on vicinal MgO (100) substrates results in the evolution of surface morphology, leading to the formation of stepped structures with enhanced periodicity. Double post-annealing treatment at 900 degrees C and 700 degrees C generates step bunching with large terraced structures, providing potential templates for the growth of functional materials.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Ceramics
Changyu Park, Changmin Lee, Woohui Lee, Jehoon Lee, Jinyong Kim, Deokjoon Eom, Joohee Oh, Sung-Hae Lee, Hyoungsub Kim
Summary: The thermal stability of MgO films deposited on Si via ALD was examined, showing stable band gap and dielectric constant but outward diffusion of Si atoms at high temperatures, leading to conversion to an amorphous Mg-silicate phase at 900 degrees C.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Physical
Mohammad Alomari, Jamal N. Dawoud
Summary: The focus is on the rotational motions of a light D-2 molecule on the MgO (001) surface. Perturbation theory calculations reveal that the molecular axis of D-2 is azimuthally delocalized, allowing it to pass through potential energy barriers. Moreover, the effect of mass on azimuthal quantum delocalization persists across different species.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
