Article
Chemistry, Multidisciplinary
E. E. Hernandez-Vazquez, S. Lopez-Moreno, F. Munoz, J. L. Ricardo-Chavez, J. L. Moran-Lopez
Summary: Theoretical study on the adsorption of Mn trimer on Au(111) and Cu(111) surfaces was conducted. The lowest energy configuration for the trimer on both metals was found to be the AF(Delta) configuration, forming an isosceles triangle.
Article
Chemistry, Multidisciplinary
Shijie Sun, Baijin Li, Boyu Fu, Zilin Ruan, Hui Zhang, Wei Xiong, Yong Zhang, Gefei Niu, Jianchen Lu, Xiaoqing Zuo, Lei Gao, Jinming Cai
Summary: Nanoscale low-dimensional chiral architectures have attracted increasing scientific interest due to their potential applications in chiral recognition, separation, and transformation. In this study, large-area two-dimensional chiral networks on Au(111) and one-dimensional metal-liganded chiral chains on Cu(111) were successfully constructed and characterized. The chiral transformation of the chiral networks on Au(111) was analyzed, and the electronic state information was studied using scanning tunneling spectroscopy. The combination of scanning tunneling microscopy and non-contact atomic force microscopy techniques enabled ultra-high-resolution characterization of chiral structures on low-dimensional surfaces.
CHINESE CHEMICAL LETTERS
(2022)
Article
Chemistry, Physical
Joseph A. Smerdon, Vincent Fournee, Julian Ledieu, Katariina Pussi
Summary: In this study, carbon-60 molecules were deposited on the fcc Ni(111) surface and the surface of bulk hcp Co(0001) for the first time, and were measured using low-energy electron diffraction and scanning tunneling microscopy. The formation of an adlayer with predominantly (4 x 4) domains was observed in both cases, with other domains representing chiral epitaxial degeneracy. Annealing resulted in the formation of films with bright and dim molecules, with differences depending on the substrate. For C60 adsorption atop Ni(111), annealing led to the formation of vacancies beneath dim molecules and adatom nucleation below bright molecules.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
David L. Molina, Maki Inagaki, Emiko Kazuma, Yousoo Kim, Michael Trenary
Summary: Reflection absorption infrared spectroscopy and temperature-programmed desorption experiments were carried out to investigate the properties of Pt/Cu(111) surfaces. Pt coverage on Cu(111) was varied from multilayer to 0.23 monolayer. As the Pt coverage decreased, isolated Pt atoms and Pt islands were observed, indicating the presence of Pt atoms embedded in the Cu(111) surface. Low coverages of Pt at different temperatures formed single atom alloys (SAAs) with surface Pt only present as isolated atoms replacing Cu atoms in the topmost atomic layer. Adsorption of CO on the Pt atoms of the SAAs led to red-shifted C-O stretch peaks compared to CO on Pt(111), indicating how nearby Cu atoms alter the Pt-CO bonding.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Nanoscience & Nanotechnology
Wei Feng, Qunqing Hao, Qiuyun Chen, Ruizhi Qiu, Xinchun Lai, Jinfan Chen, Qin Liu
Summary: This study comparatively investigated the adsorptions, reactions, and electronic properties of individual U atoms on Cu(111), Ag(111), Au(111), and Ru(0001) surfaces for the first time. U atoms exhibited different adsorption behaviors and tendencies to produce surface vacancies on different metal surfaces.
Article
Materials Science, Multidisciplinary
Hongxia Zhu, Ruiqi Zhao
Summary: Density functional theory calculations were performed to investigate the nucleation process of hexagonal boron nitride (h-BN) on different metal surfaces. The results showed a geometry crossover from chain-like to honeycomb-like structures on all surfaces. The low index surface (100) was found to be more favorable for BN nucleation in the initial stage, while Ni(111) became the preferred surface as BN grew. The differences were mainly attributed to the metal atomic packing density, substrate symmetry, deformation of the BN clusters, and lattice mismatch between BN clusters and metal surfaces.
Article
Chemistry, Physical
Yijing Zang, Jun Cai, Yong Han, Huanyang Wu, Wen Zhu, Shucheng Shi, Hui Zhang, Yihua Ran, Fan Yang, Mao Ye, Bo Yang, Yimin Li, Zhi Liu
Summary: The structure sensitivity of CO2 activation on Ni(111) and Ni(110) surfaces under identical reaction conditions has been studied using ambient-pressure X-ray photoelectron spectroscopy (APXPS). The hydrogen-assisted activation of CO2 is the major reaction path on Ni(111) at room temperature, while the redox pathway of CO2 prevails on Ni(110). Both activation pathways are activated in parallel at higher temperatures. The low-coordinated sites on Ni(110) promote the activity and selectivity of CO2 hydrogenation to methane.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Septia Eka Marsha Putra, Yoshitada Morikawa, Ikutaro Hamada
Summary: Using van der Waals density functional and quasi-harmonic approximation, this study predicts that the adsorption potential energies of CD4 on various fcc metal (1 1 1) surfaces are shallower compared to CH4, with larger equilibrium distances from the surface. This isotope effect is attributed to the softening of the C-H bond pointing toward the surface, resulting in a significant lowering of vibrational frequency and a large zero-point energy difference between CH4 and CD4.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Engineering, Chemical
Xia Wang, Fangli Duan
Summary: This study investigates the influence of benzene molecular coverage and relative orientation of substrate crystal surfaces on the adsorption structure of interfacial benzene molecules and substrate surface damage. The results show that during the approaching process, benzene molecules form different adsorption structures depending on the coverage and relative orientation. The bridging benzene molecules bonded with two substrates during the separation process cause more substrate damage in the monolayer coverage model than in the other models.
Article
Chemistry, Physical
Mariano D. Jimenez-Sanchez, Nicoleta Nicoara, Jose M. Gomez-Rodriguez
Summary: The functionalization of AFM tips with Xe has been proven as an effective method to enhance resolution for intramolecular features. This study explores the adsorption of Xe on graphene on Pt(111) surfaces, laying the groundwork for in-situ tip functionalization with Xe on these surfaces. Results demonstrate the formation of well-ordered Xe islands in the submonolayer regime and the potential of using force spectroscopy to distinguish these islands from bare graphene areas.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Da-Jiang Liu, James W. Evans
Summary: Complexation, reconstruction, and sulfide formation processes occur at step edges on the {111} surfaces of coinage metals in the presence of adsorbed S. Molecular Dynamics simulation and machine learning derived potentials are used to study and validate these processes. Key observations include the formation of metal-sulfur complexes, local reconstruction at step edges, and 3D sulfide formation.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Dmitriy Borodin, Oihana Galparsoro, Igor Rahinov, Jan Fingerhut, Michael Schwarzer, Stefan Horandl, Daniel J. Auerbach, Alexander Kandratsenka, Dirk Schwarzer, Theofanis N. Kitsopoulos, Alec M. Wodtke
Summary: This study presents a detailed kinetics analysis of NH3 thermal desorption rates from p(2 x 2) O/Pt(111). It is found that the adsorption of O-atoms on Pt(111) greatly reduces the desorption rate of NH3. A physical model is proposed to explain the interactions between adsorbed NH3 and O-atoms, and the model is fitted to derive the desorption rate constants. The results indicate a higher stabilization and rotational barrier for NH3 on p(2 x 2) O/Pt(111) compared to Pt(111). The study also highlights the importance of dispersion interactions for accurately predicting the NH3-O adsorbate-adsorbate interactions and NH3 binding energies.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Engineering, Chemical
Ning Rui, Rui Shi, Ramon A. Gutierrez, Rina Rosales, Jindong Kang, Mausumi Mahapatra, Pedro J. Ramirez, Sanjaya D. Senanayake, Jose A. Rodriguez
Summary: The conversion and utilization of carbon dioxide is a critical challenge for reducing greenhouse gas pollution and producing high value chemicals. ZrO2/Cu(111) is an inverse oxide/metal catalyst with high activity and stability for the hydrogenation of CO2 into methanol, affecting the reaction products significantly.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
William H. Blades, Petra Reinke
Summary: The early stages of oxidation on Ni(111) and Ni-18 wt%Cr(111) surfaces were studied using scanning tunneling microscopy/spectroscopy. Chemisorbed p(2 x2)O adlayers appear on Ni(111) while 2D NiO(100) layers rapidly accumulate on the Ni-Cr(111) surface along with Cr-rich clusters.
Article
Physics, Multidisciplinary
A. Kotri, Y. Belkassmi, E. Elkoraychy, M. Mazroui, L. Elmaimouni
Summary: The study shows that small clusters diffuse on the Cu(111) and Au(111) surfaces mainly through zig-zag motion, concerted motion, and collective motion. Tetramer clusters have the lowest energy consumption during diffusion, requiring only two atoms to move simultaneously.
CHINESE JOURNAL OF PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Andres Camilo Garcia-Castro, Yanjun Ma, Zachary Romestan, Eric Bousquet, Cheng Cen, Aldo H. Romero
Summary: The discovery of room-temperature multiferroic orders in multi-anion SrNbO3-xNx thin films reveals a new design strategy for multiferroism via multi-anion engineering. The findings not only expand the pool of available multiferroic materials but also shed light on the potential for energy-efficient electrical control of magnetism through strong correlations between different material degrees of freedom.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Amir Eskanlou, Qingqing Huang, Yann Foucaud, Michael Badawi, Aldo H. Romero
Summary: The flotation of fluorapatite is influenced by dissolved lattice metal ions, particularly Al3+ and Mg2+, impacting the adsorption of collector molecules on its surface and influencing selectivity. A multiscale approach involving various techniques has been developed to better understand these interactions. Fatty acid exhibits a stronger interaction with the bare apatite surface compared to hydroxamates, with both Al3+ and Mg2+ ions beneficial for its adsorption. In the presence of Al3+, a stronger collector-apatite interaction is observed for octanohydroxamic acid, while Mg2+ leads to an improved interaction for both fatty acid and hydroxamates.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Travon Cooman, Tatiana Trejos, Aldo H. Romero, Luis E. Arroyo
Summary: This study explored the use of machine learning algorithms to classify compounds, and demonstrated high accuracy in the experiments. Incorporating machine learning algorithms in portable Raman instruments can improve the detection accuracy of unknown substances.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Pricila Betbirai Romero-Vazquez, Sinhue Lopez-Moreno, Daniel Errandonea
Summary: This study investigates the electronic, elastic, mechanical, and vibrational properties of tetragonal scheelite-type ATcO4 compounds using first-principles calculations. The results show that all compounds are elastic and dynamically stable. The properties of alkali-metal pertechnetates exhibit a linear trend with ionic radius. The increasing ionic radius leads to enhanced elastic anisotropy. TlTcO4 and AgTcO4 deviate slightly and significantly, respectively, from the observed linear trend in alkali-metal pertechnetates. The ATcO4 compounds are among the most compressible ABO4 ternary oxides.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Inorganic & Nuclear
Pricila Betbirai Romero-Vazquez, Sinhue Lopez-Moreno
Summary: In this study, first-principles calculations were used to investigate the physical properties of the scheelite RaWO4 tungstate at ambient pressure. The results show that RaWO4 is elastically and dynamically stable, behaving as a wide band-gap semiconductor. Comparative studies with other isoelectronic tungstates reveal trends related to the ionic radius of the cation A. Furthermore, analysis of the internal stretching modes of the WO4 polyhedra was conducted using Bader charges.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Crystallography
Pricila Betbirai Romero-Vazquez, Sinhue Lopez-Moreno, Daniel Errandonea
Summary: In this work, first-principles calculations were performed to study the FeVO4 in the CrVO4-type structure under pressure. The results show that FeVO4-II has good agreement in structural parameters and exhibits elastic and dynamic stability. Additionally, the calculations suggest that FeVO4-II may undergo a phase transition with increasing pressure.
Article
Materials Science, Multidisciplinary
Hai-Chen Wang, Jonathan Schmidt, Miguel A. L. Marques, Ludger Wirtz, Aldo H. Romero
Summary: We propose a symmetry-based systematic approach to explore the variety of two-dimensional materials. By using a 'combinatorial engine', we are able to construct candidate compounds based on their structural positions and combinations of chemical elements. We discover a wide range of two-dimensional materials, covering different stoichiometries and exhibiting polymorphism. Machine learning techniques are then employed to accelerate the exploration of the chemical space of two-dimensional materials. Our approach reveals around 6500 new compounds that were not present in previous databases.
Article
Multidisciplinary Sciences
Jose Mejia-Lopez, Sinhue Lopez-Moreno, Johann Mazo-Zuluaga, Pricila Betbirai Romero-Vazquez, Jose Luis Moran-Lopez
Summary: An extensive study on isolated FeX2 (X = F, Cl, Br, I) nanowires using first-principles and atomistic Monte Carlo simulations is presented. The results show that these nanowires crystallize in anti-ferromagnetic arrangement and belong to the space group P42/mmc, making them potentially promising materials for applications such as lithium-ion batteries.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Chemistry, Physical
Hai-Chen Wang, Ahmad W. Huran, Miguel A. L. Marques, Muralidhar Nalabothula, Ludger Wirtz, Zachary Romestan, Aldo H. Romero
Summary: In this study, we investigate the structure and properties of two-dimensional noble metal chalcogenides. We find that they can form a unique geometric lattice structure in the two-dimensional plane and exhibit semiconductor behavior. Among them, Ag2Se is considered the most stable compound with a small band gap. We also observe strong excitonic effects, which may have implications for the application of these materials in optoelectronic devices.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Medicine, Legal
Meghan Prusinowski, Pedram Tavadze, Zachary Andrews, Logan Lang, Divyanjali Pulivendhan, Cedric Neumann, Aldo H. Romero, Tatiana Trejos
Summary: Physical fit is a significant observation in forensic analysis of trace evidence, indicating a strong association between two items. To address time-consuming and biased human analysis, a data analysis algorithm incorporating mutual information and decision tree was developed. The algorithm achieved over 90% accuracy and improved true positive rate for most duct tape subsets. However, caution is advised as false positives were observed in certain scenarios. The study also analyzed the accuracy of physical fit identification with partial sample lengths available, showing acceptable results with at least 35% of the sample length present.
JOURNAL OF FORENSIC SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Mauro Fava, William Lafargue-Dit-Hauret, Aldo H. Romero, Eric Bousquet
Summary: From first-principles calculations, we investigate the control of spin-orbit interaction (SOC) in crystalline solids using the ferroelectric material Pb5Ge3O11 as a model. We find that the SOC has a strong effect on the structural energy landscape by deepening the ferroelectric double well. We also discover a unique cavity state with a sizable spin splitting and topologically protected crossing of bands. Moreover, we demonstrate the robustness of the ferroelectric properties and significant SOC effects under n-type doping.
Article
Chemistry, Inorganic & Nuclear
Alka B. Garg, Sinhue Lopez-Moreno, Pablo Botella-Vives, Oscar Gomis, Enrico Bandiello, Hussien Osman, Catalin Popescu, Daniel Errandonea
Summary: The crystal structure of YbSbO4 was determined using the Rietveld method with powder X-ray diffraction data. It was found to be monoclinic and isostructural to alpha-PrSbO4. The effect of pressure on the crystal structure and elastic constants were investigated using experiments and density-functional theory calculations.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Sinhue Lopez-Moreno, Josu Sanchez-Martin, Enrico Bandiello, Marco Bettinelli, Craig L. Bull, Christopher J. Ridley, Daniel Errandonea
Summary: The electronic structure of FePO4 and FeVO4 under high pressure has been studied using optical-absorption measurements and first-principles calculations. The experiments confirmed previous phase transitions and revealed changes in the bandgap energy and population at valence band maxima and conduction band minima with pressure. Analysis of the charge density using the quantum theory of atoms in molecules (QTAIM) methodology complemented the electronic structure results.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Materials Science, Multidisciplinary
D. Torres-Amaris, A. Bautista-Hernandez, Rafael Gonzalez-Hernandez, Aldo H. Romero, A. C. Garcia-Castro
Summary: In this study, we investigated the effect of epitaxial strain imposed within the (111) plane on the conductivity and Berry curvature of antiferromagnetic manganese-based nitride antiperovskites. We found that compression significantly enhances the anomalous Hall conductivity, while tension dramatically reduces it. This suggests that strain can act as a control mechanism for anomalous transport phenomena.
Article
Materials Science, Multidisciplinary
Hengzhou Liu, M. Tuan Trinh, Eleanor M. Clements, Deepak Sapkota, Ling Li, Zachary Romestan, Soumya Bhat, Varun Mapara, Arup Barua, Samuel Langelund Carrera, Manh-Huong Phan, Dario Arena, Hariharan Srikanth, David Mandrus, Aldo H. Romero, Denis Karaiskaj
Summary: This study shows that magnetism in the chiral helimagnet Cr1/3NbS2 can be induced by an ultrafast optical pulse. The laser pulse excitation leads to a phase transition from the chiral helimagnetic phase to a chiral conical helimagnetic phase. The mechanism behind this observation is further explained through ab initio density functional calculations and the resonant magnon-phonon coupling.
