Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Nanoscience & Nanotechnology
S. Colonna, R. Flammini, F. Ronci
Summary: This paper reviews the research activity of the author's group in the field of silicene synthesis and properties, focusing on the interaction between silicon deposition and silicon substrate, and discussing the debated formation of silicene from unsaturated silicon compounds.
Article
Chemistry, Multidisciplinary
Donglin Li, Luye Sun, Yuanqi Ding, Mengxi Liu, Lei Xie, Yinfu Liu, Lina Shang, Yangfan Wu, Hui-Jun Jiang, Lifeng Chi, Xiaohui Qiu, Wei Xu
Summary: This study focuses on the role of water molecules in driving chiral separation on the surface when RNA base uracil selfassembles into homochiral structures upon water exposure. The findings provide insights into the general role of water molecules in the origin of homochirality in living systems, with implications for other biologically relevant molecules such as amino acids and sugars.
Article
Chemistry, Multidisciplinary
Kai Zhang, Marie-Christine Hanf, Romain Bernard, Yves Borensztein, Hervei Cruguel, Andrea Resta, Yves Garreau, Alina Vlad, Alessandro Coati, Davide Sciacca, Bruno Grandidier, Mickael Derivaz, Carmelo Pirri, Philippe Sonnet, Reigis Stephan, Geoffroy Prevot
Summary: Through scanning tunneling microscopy (STM), surface X-ray diffraction (SXRD), and density functional theory, we have revealed a Ge-induced (root 109 x root 109)R +/- 24.5 degrees reconstruction on Ag(111). We have demonstrated the possibility of solving a giant surface reconstruction using SXRD and STM. The reconstructed structure consists of Ge pentagons, hexagons, and heptagons, with the inclusion of a few dispersed Ag atoms.
Article
Chemistry, Physical
Jan Kuliga, Rodrigo Cezar de Campos Ferreirra, Rajan Adhikari, Stephen Massicot, Michael Lepper, Helen Hoelzel, Norbert Jux, Hubertus Marbach, Abner de Siervo, Hans-Peter Steinrueck
Summary: The study investigates the interaction and metalation reaction of 2HTCNPP with post-deposited Zn atoms on a Ag(111) surface, leading to the formation of three different 2D ordered island types. The presence of a bright new species on the surface, attributed to SAT complexes formed by Zn and the macrocycle, indicates an intermediate in the metalation reaction to ZnTCNPP, which occurs upon heating to 500 K.Interestingly, the activation barrier for the successive reaction of the SAT complex to the metalated ZnTCNPP species can also be overcome by a voltage pulse applied to the STM tip.
Article
Chemistry, Physical
Ruoning Li, Xue Zhang, Na Xue, Jie Li, Tianhao Wu, Zhen Xu, Yifan Wang, Na Li, Hao Tang, Shimin Hou, Yongfeng Wang
Summary: Metal-organic nanostructures on surfaces are structurally stable and have potential applications. Metal atoms can come from externally deposited metals or native surface atoms. Currently, these nanostructures mainly consist of Au or Cu, with fewer consisting of Ag. Further investigations are needed for accurate control of the desired nanostructures.
ACTA PHYSICO-CHIMICA SINICA
(2022)
Article
Chemistry, Multidisciplinary
Xue-Qing Yang, Jun-Jie Duan, Jie Su, Xinnan Peng, Zhen-Yu Yi, Ruo-Ning Li, Jiong Lu, Sheng-Fu Wang, Ting Chen, Dong Wang
Summary: Aromatic ring fusion to porphyrins and their derivatives can be achieved via surface-assisted gamma-ortho cyclodehydrogenation, leading to the formation of nearly planar gamma-ortho fused porphyrins with decreased electronic gap compared to the precursor.
Article
Chemistry, Physical
Ping Zhang, Linjie Chen, Shaoxiang Sheng, Wenqi Hu, Huiru Liu, Chen Ma, Zijia Liu, Baojie Feng, Peng Cheng, Yiqi Zhang, Lan Chen, Jin Zhao, Kehui Wu
Summary: This study investigated the adsorption and self-assembly structures of melamine molecules on an Ag(111) surface using low temperature scanning tunneling microscopy (STM) combined with tip-enhanced Raman spectroscopy (TERS). Two ordered self-assembly phases of melamine molecules on Ag(111) were observed, and it was found that the dehydrogenation of melamine can be controlled by annealing the sample or through a tip-enhanced photo-catalytic effect.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yuuki Adachi, Runnan Zhang, Xinbo Wang, Masahiro Fukuda, Taisuke Ozaki, Yoshiaki Sugimoto
Summary: The placement of a silicon impurity atom on monolayer silicene forms a two-dimensional island, which can be manipulated to achieve atomic-scale control over silicon structures. Density functional theory calculations confirm the local reconstruction of monolayer silicene induced by the silicon impurity atom. Our findings indicate that controlling the buckling structure of monolayer silicene can tune the band structures and functionalities, which is significant for applications.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Tobias Weiss, Aleksandr Baklanov, Georg S. Michelitsch, Karsten Reuter, Martin Schwarz, Manuela Garnica, Willi Auwarter
Summary: This study presents the first real space characterization of borazine molecules and their self-assemblies on solid supports. The adsorption of borazine on Ag(111) surface is weak and non-dissociative, with the ring aligned parallel to the surface plane. Borazine molecules prefer hollow adsorption sites, leading to the assembly of both porous and dense-packed structures. STM-based manipulation is demonstrated to modify the borazine adsorption configuration.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Chemistry, Physical
Kazuhisa Isegawa, Kohei Ueda, Kenta Amemiya, Kazuhiko Mase, Hiroshi Kondoh
Summary: The formation of intermediate species on Ag(110) surfaces under the presence of ethylene and oxygen in the sub-Torr pressure range was studied using near-ambient-pressure XPS and NEXAFS measurements. Carbonates were observed mainly under ethylene-rich conditions, adsorbed almost parallel to the Ag(110) surface. These carbonates coexist with surface oxides, with different composition ratios depending on the ethylene/oxygen pressure ratio and surface temperature.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
H. Okuyama, D. Yamamoto, S. Hatta, T. Aruga
Summary: The interaction between Ag atoms and graphene moire on Rh(111) was investigated using scanning tunneling microscopy. At 15 K, Ag atoms mainly existed as monomers at specific sites in the moire unit cell due to suppressed thermal diffusion. The presence of Ag(5s)-C(2pz) anti-bonding state was identified by the dI/dV peak at around 0.5 V above the Fermi level. At higher temperatures, Ag adatoms were thermally activated to diffuse and form clusters, with the barrier for activation depending on the moire periodicity. Additionally, injection of tunneling electrons into the anti-bonding state induced migration. This study provides atomic-scale insight into the aggregation process of metal adatoms on metal-supported graphene.
Article
Chemistry, Physical
Jinping Hu, Zhaofeng Liang, Kongchao Shen, Lei Xie, Huan Zhang, Chaoqin Huang, Yaobo Huang, Han Huang, Jianxin Tang, Zheng Jiang, Miao Yu, Fei Song
Summary: The study provides a comprehensive elucidation of surface Ullmann coupling of 2,7-dibromopyrene on Ag(111), revealing unique reaction paths, diverse assembled architectures, and a stepwise annealing process. It demonstrates that metal coordinated and halogen bonding motifs, as well as surface adatoms and dissociated Br atoms, play crucial roles in the coupling reactions. Additionally, it shows that weak intermolecular interactions in assembled nanostructures are immediately suppressed by strong covalent bonding during reactions.
Article
Chemistry, Physical
Xin Tan, Jinliang Pan, Yangfan Wu, Peng Xu, Luye Sun, Kui Hu, Xia Qiu, Menglei Li, Mengxi Liu, Donglin Ma, Xiaohui Qiu
Summary: In this study, the formation of stable Na3Cl nanoclusters and a Na3Cl4 monolayer was directly observed using scanning tunneling microscopy and non-contact atomic force microscopy. The stability of these structures was confirmed through density functional theory calculations. The study also found that charge transfer between the nanoclusters and the metal substrate stabilized NaCl of non-1:1 stoichiometry.
Article
Physics, Condensed Matter
Shivani Varshney, Longxing Chi, Chandra Veer Singh, Jun Nogami
Summary: Ultra-thin PbBr2 overlayers on Ag (111) surface were grown using thermal evaporation. The surface structure of these films was studied by scanning tunneling microscopy, verified by low energy electron diffraction, and simulated using density functional theory. This study is important for understanding the growth of CsPbBr3 perovskite thin films under similar conditions.
SOLID STATE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Jonathan Derouin, Rachael G. Farber, Daniel R. Killelea
JOURNAL OF PHYSICAL CHEMISTRY C
(2015)
Article
Chemistry, Physical
Cansin Badan, Rachael G. Farber, Yasmine Heyrich, Marc T. M. Koper, Daniel R. Killelea, Ludo B. F. Juurlink
JOURNAL OF PHYSICAL CHEMISTRY C
(2016)
Article
Chemistry, Physical
Francesco Nattino, Davide Migliorini, Geert-Jan Kroes, Eric Dombrowski, Eric A. High, Daniel R. Killelea, Arthur L. Utz
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2016)
Article
Physics, Multidisciplinary
Manuel J. Kolb, Rachael G. Farber, Jonathan Derouin, Cansin Badan, Federico Calle-Vallejo, Ludo B. F. Juurlink, Daniel R. Killelea, Marc T. M. Koper
PHYSICAL REVIEW LETTERS
(2016)
Article
Chemistry, Physical
Jonathan Derouin, Rachael G. Farber, Marie E. Turano, Erin V. Iski, Daniel R. Killelea
Article
Chemistry, Physical
Rachael G. Farber, Marie E. Turano, Eleanor C. N. Oskorep, Noelle T. Wands, Erin V. Iski, Daniel R. Killelea
JOURNAL OF PHYSICAL CHEMISTRY C
(2017)
Article
Physics, Condensed Matter
Rachael G. Farber, Marie E. Turano, Eleanor C. N. Oskorep, Noelle T. Wands, Ludo B. F. Juurlink, Daniel R. Killelea
JOURNAL OF PHYSICS-CONDENSED MATTER
(2017)
Article
Chemistry, Physical
Rachael G. Farber, Marie E. Turano, Daniel R. Killelea
Article
Chemistry, Physical
Marie E. Turano, Rachael G. Farber, Eleanor C. N. Oskorep, Richard A. Rosenberg, Daniel R. Killelea
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Marie E. Turano, Rachael G. Farber, George Hildebrandt, Daniel R. Killelea
Article
Chemistry, Physical
Marie E. Turano, Ludo B. F. Juurlink, Maxwell Z. Gillum, Elizabeth A. Jamka, Daniel R. Killelea
Summary: The study highlights the importance of surface structure and oxidation in silver-based heterogeneous catalysis. It suggests that the control of oxidation and reconstruction processes may be influenced by the terrace width and step geometry.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Marie E. Turano, Elizabeth A. Jamka, Maxwell Z. Gillum, K. D. Gibson, Rachael G. Farber, Weronika Walkosz, S. J. Sibener, Richard A. Rosenberg, Daniel R. Killelea
Summary: This passage discusses the high mobility of oxygen atoms on transition metal surfaces under demanding pressures and temperatures, leading to rapid surface diffusion, absorption into the subsurface, and reemergence on the surface. The unique role of subsurface oxygen atoms in the chemistry of oxidized metal catalysts is highlighted, but little is known about their formation and return to the surface. Additionally, localized changes in surface chemistry can occur due to oxygen diffusion between the surface and subsurface being mediated by defects.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Materials Science, Coatings & Films
Marie E. Turano, Ludo B. F. Juurlink, Maxwell Z. Gillum, Elizabeth A. Jamka, George Hildebrandt, Faith Lewis, Daniel R. Killelea
Summary: The study on curved Ag(111) surfaces exposed to gas-phase atomic oxygen at a temperature of 525K shows that stable oxygen-induced surface reconstructions are formed on both A-type and B-type steps, with different features observed atop the oxygen reconstructions on B-type steps. Heating leads to the formation of distinct surface morphologies.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2021)
Article
Materials Science, Coatings & Films
Elizabeth A. Jamka, Maxwell Z. Gillum, Christina N. Grytsyshyn-Giger, Faith J. Lewis, Daniel R. Killelea
Summary: Heterogeneously catalyzed reactions over transition metal surfaces play a crucial role in the chemical industry and global energy demand. CO oxidation is used to study the reactivity of various oxygenaceous surface phases, and surface IR spectroscopy provides valuable information about the reaction mechanism.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2022)
Article
Chemistry, Physical
Arved C. Dorst, Friedrich Guethoff, Daniel Schauermann, Alec M. Wodtke, Daniel R. Killelea, Tim Schaefer
Summary: In this study, the researchers combined velocity map imaging (VMI) with temperature-programmed desorption (TPD) experiments to record the angular-resolved velocity distributions of recombinatively-desorbing oxygen from Rh(111). By matching the recorded distributions to the desorption temperature, they were able to assign the velocity distributions to desorption from specific surface and sub-surface states, providing insights into the recombinative desorption mechanisms and the availability of oxygen for surface-catalyzed reactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Erhao Gao, Wenjing Feng, Qi Jin, Li Han, Yi He
Summary: The influence of K-doping on the reactive oxygen species and elementary reactions of HCHO catalytic oxidation was investigated using density functional theory (DFT). The introduction of K-doping changed the electronic structures of Ce and O, facilitating the adsorption and activation of HCHO and O2 molecules, enhancing lattice oxygen mobility, and reducing the energy barrier for HCHO oxidation. K-doping also promoted the formation of hydroxyl groups, facilitating HCHO adsorption and oxidation.
Article
Chemistry, Physical
Hao Fu, Zhangliang Xu
Summary: In this study, the adsorption mechanisms and detection performance of formaldehyde, ammonia, and sulfur dioxide on undoped and metal-doped ZnO surfaces were investigated using density functional theory. The results showed that formaldehyde and ammonia were physically adsorbed on the undoped ZnO surface, while sulfur dioxide was weakly chemisorbed. The adsorption energy was enhanced when ZnO was doped with metals. These findings provide theoretical guidance for the application of ZnO substrate materials in gas sensitivity research.
Article
Chemistry, Physical
Atsushi Nomura, Tohru Kurosawa, Migaku Oda, Satoshi Demura, Shogo Kuwahara, Sora Kobayashi, Hideaki Sakata
Summary: The study investigates the tunneling spectra of 1T-TiSe2 in the CDW state and the dip structure below the Fermi level, aiming to determine whether this dip is a CDW gap. The answer to this question is crucial for understanding the driving mechanism of CDW.
Article
Chemistry, Physical
A. S. Petrov, D. I. Rogilo, A. I. Vergules, V. G. Mansurov, D. V. Sheglov, A. V. Latyshev
Summary: This study investigates Si mass transport and morphological transformations on the Si(111) surface during (root 3 x root 3)-Sn reconstruction formation and Si homoepitaxy. The research shows that the formation of different Sn phases at different temperatures affects the Si island nucleation and monatomic step shift, which in turn impact the morphology of the Sn/Si(111) interface. Electromigration-induced drift of disordered Sn domains leads to enhanced noncompensated Si mass transport and surface roughening.
Article
Chemistry, Physical
D. V. Gruznev, L. V. Bondarenko, A. Y. Tupchaya, A. A. Yakovlev, A. N. Mihalyuk, A. V. Zotov, A. A. Saranin
Summary: Deposition of thallium (Tl) onto the Au/Si(111)5 x 2 reconstruction followed by annealing results in the formation of a surface structure with 4 x 2 periodicity. The immiscibility of Au and Tl leads to the migration of Tl atoms over the Si chains. Thallium donates electrons to the surface, converting the metallic surface into an insulating state and altering the inter-chain distance within the array of Au atomic wires.
Article
Chemistry, Physical
Simone Giusepponi, Francesco Buonocore, Barbara Ferrucci, Massimo Celino
Summary: Using ab-initio calculations, the interaction between lead adatom and both clean and doped iron (100) surfaces was investigated. It was found that the lead adatom prefers to adsorb in the hollow site, which is more stable compared to the top and bridge sites, and in this position, it is energetically favorable over the iron adatom. Moreover, lead adsorbed in the hollow site of the iron (100) surface doped with chromium was found to create a more stable system compared to nickel-doped surfaces with an iron adatom in the same position. The study also explored inter-layer distances, bonding mechanisms, magnetic behaviors, and charge density differences. The results provide insights into the role of doping in the interaction between lead adatom and iron surface, and have implications for the analysis of corrosion processes caused by liquid lead.
Article
Chemistry, Physical
Shuo Zhang, Jin-Ho Choi
Summary: The recent synthesis of two-dimensional layered WSi2N4 has attracted attention due to its potential applications. This study investigates the catalytic performance of WSi2N4 monolayers with nitrogen vacancies in the hydrogen evolution reaction using first-principles calculations. The results show that the defective WSi2N4 monolayers exhibit remarkably high catalytic activity comparable to platinum catalysts. Electronic structure calculations also reveal the emergence of spin-polarized states due to the introduction of nitrogen vacancies.
Article
Chemistry, Physical
Xiaoyan Yu, Xin Cao, Wei Kang, Shanhua Chen, Ao Jiang, Yuhao Luo, Wenwei Deng
Summary: First-principles calculations were used to investigate the electronic properties of a TiO2 heterostructure modified with Bi2Te3 co-catalyst. The study revealed that the Bi2Te3/TiO2 interface introduced optimal band offsets, effectively suppressing electron-hole recombination and enhancing the utilization efficiency of photo-generated carriers. Additionally, the Bi2Te3 co-catalyst introduced extra catalytic active sites, further boosting the photo-catalytic hydrogen evolution efficiency.
Article
Chemistry, Physical
Filippo Longo, Emanuel Billeter, Selim Kazaz, Alessia Cesarini, Marin Nikolic, Aarati Chacko, Patrik Schmutz, Zbynek Novotny, Andreas Borgschulte
Summary: Alkaline water electrolysis is a simple and efficient method for renewable hydrogen production, utilizing cheap and abundant transition metals. The catalytic properties of Ni materials are enhanced by the formation of oxidized compounds on the surface. The high electrocatalytic activity of Ni (oxy)-hydroxides is directly related to water intercalation in the passivation layer, supporting the hypothesis of a water mediated OH- diffusion mechanism. The self-organization of the surface structure during passivation layer formation enables high electrode performance.
Article
Chemistry, Physical
Mohan Kumar Kuntumalla, Miriam Fischer, Alon Hoffman
Summary: By investigating the bonding, retention, and thermal stability of nitrogen in H-Diamond (100), it was found that nitrogen can partially recover its bonding with carbon atoms after high-temperature annealing, indicating a high thermal stability of nitrogen in diamond.
Article
Chemistry, Physical
Dong Yue, Liangying Wen, Rong Chen, Jianxin Wang, Zhongqing Yang
Summary: The adsorption behavior of Cl2 molecules on the TiC surface and the formation and transfer of reaction products were studied using first-principles ab initio calculations. The results show that the Cl atoms bonded to the surface Ti atoms are more stable, and the TiCl3 intermediate is easier to form than the TiCl2 intermediate.
Article
Chemistry, Physical
Yatao Wang, Peng Zhang, Hongjuan Li, Qiuju Xu, Shujun Liu, Xiaopeng Liu, Xuehua Guo, Yitao Li, Jinzhang Liu, Sen Dong, Zhi Wei Seh, Qianfan Zhang
Summary: In this study, the adsorption performance of two types of metal-organic frameworks (MOFs) for thiophene and benzene was experimentally investigated. The results showed that IZE-1 exhibited high selectivity and superior adsorption capacity for thiophene, especially at low concentrations. First-principles calculations and molecular dynamics simulations provided insights into the mechanism of thiophene adsorption and the high selectivity observed. This research demonstrates the potential of MOFs for thiophene adsorption, particularly at high concentrations.
