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
Chemistry, Analytical
Jonathan A. Mwanda, Angel Cuesta
Summary: This study investigated the electrochemical reduction of Ag+ on a cyanide-modified electrode, revealing the formation of an AgPt surface alloy on the platinum substrate without loss of the cyanide adlayer. The large negative shift of the Ag+/Ag redox couple was attributed to the strong affinity of Ag+ for the CN adlayer. Additionally, electrodeposited Ag could be reoxidized to yield Ag+ coordinated to the CN adlayer, leading to surface roughening and gradual transformation of the cyanide-modified Pt(111) to a cyanide-modified AgPt surface alloy on Pt(111) with successive cycling below 0.90 V.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2021)
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, 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, Physical
Yugai Huang, Hui-Li Lu, Zhao-Xu Chen
Summary: Density functional calculations and microkinetic simulations were performed to investigate the transformation of acetylene on Pd(111), M(111) and PdM(111) (M = Cu, Ag, Au) surfaces. The results showed linear correlation between adsorption energies on alloy surfaces and pure metal surfaces, and revealed a good linear relationship between co-adsorption energies of initial states and transition states. Microkinetic simulations indicated that the introduction of coinage metals can reduce the activity but promote the selectivity by lowering the barriers of certain elementary steps in the reaction network.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
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
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
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
Chemistry, Inorganic & Nuclear
Almudena Notario-Estevez, Xavier Lopez, Coen de Graaf
Summary: This study investigates the molecular conduction properties of two members of the polyoxovanadate class of molecules. The Lindqvist-type POV molecule exhibits staircase conductivity, while the larger V18O42 does not. V18O42, with its many more easily attainable redox states, is potentially even more interesting from the memristive viewpoint.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Physical
Xueyao Zhou, Harmina Vejayan, Rainer D. Beck, Hua Guo, Bin Jiang
Summary: This study reveals the origins of contrasting RAIRS spectra of methyl adsorbed on Pt(111) and Ni(111) surfaces using first-principles calculations. The difference is attributed to the different preferred adsorption sites of methyl and charge transfer patterns between metals and the adsorbate on the two surfaces. This work emphasizes the importance of electronic structure calculations in interpreting RAIRS spectra of adsorbates on metal surfaces.
JOURNAL OF PHYSICAL CHEMISTRY 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, Multidisciplinary
Jingyun Ye, Donald G. Truhlar
Summary: This study compared seven choices of reference states for calculating equilibrium constants and transition state theory rate constants for flat surfaces, with some models being suitable for treating both mobile and localized adsorbates, while others are specific to localized or freely translating adsorbates. Models 6 and 7 were found to reduce computational costs by not requiring calculations of barrier heights for diffusion, and a simple ideal 2D hindered translator was noted for its physical high-temperature limit.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Physics, Multidisciplinary
Chen Liu, Yinong Zhou, Guanyong Wang, Yin Yin, Can Li, Haili Huang, Dandan Guan, Yaoyi Li, Shiyong Wang, Hao Zheng, Canhua Liu, Yong Han, James W. Evans, Feng Liu, Jinfeng Jia
Summary: After depositing Bi on InSb(111)B, a Sierpifiski-triangle (ST)-like structure is observed in Bi thin films, which turns off the intrinsic electronic topology. The formation of ST-like islands is driven by the relaxation of a large misfit strain between the Bi adlayer and substrate. Besides a sufficiently large tensile strain, forming ST-like structures also requires larger adlayer-substrate and intra-adlayer elastic stiffnesses, and weaker intra-adlayer interatomic interactions.
PHYSICAL REVIEW LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Cong Wang, Huimin Wang, Wenda Yao, Sheng Meng, Jinglan Qiu, Ying Liu
Summary: This study investigates the adsorption behavior of potassium atoms on silicene using experimental and computational methods. The results reveal an intriguing structural phase transition and high mobility of potassium atoms on silicene, indicating a weak interaction between them. Additionally, the study confirms the characteristic properties of silicene through experimental measurements.
Article
Chemistry, Physical
D. A. Olyanich, T. Utas, L. Bondarenko, A. Y. Tupchaya, D. Gruznev, A. N. Mihalyuk, A. Zotov, A. A. Saranin
Summary: The study investigates the changes in the structural and electronic properties of the quasi-one-dimensional metal-chain Au/Si(111)5 x 2 reconstruction induced by Bi adsorption. Bi atoms substitute Au atoms in the edge rows, leading to increased electronic heterogeneity. Bi adsorption increases the system Fermi energy, providing a way to tune the metallic properties of the system through controlled Bi dosing.
APPLIED SURFACE SCIENCE
(2021)
Article
Physics, Applied
Junki Sone, Tsuyoshi Yamagami, Kan Nakatsuji, Hiroyuki Hirayama
JAPANESE JOURNAL OF APPLIED PHYSICS
(2016)
Article
Physics, Applied
Yusaku Yoshiike, Hiroo Tajiri, Shiro Yamazaki, Kan Nakatsujil, Hiroyuki Hirayama
JAPANESE JOURNAL OF APPLIED PHYSICS
(2018)
Article
Physics, Applied
Yusaku Yoshiike, Hiroyuki Fukumoto, Ikuya Kokubo, Yuki Aoki, Kan Nakatsuji, Hiroyuki Hirayama
APPLIED PHYSICS LETTERS
(2014)
Article
Physics, Applied
Tsuyoshi Yamagami, Junki Sone, Kan Nakatsuji, Hiroyuki Hirayama
APPLIED PHYSICS LETTERS
(2014)
Article
Chemistry, Physical
Yuta Okonogi, Yuki Aoki, Hiroyuki Hirayama
APPLIED SURFACE SCIENCE
(2012)
Article
Physics, Multidisciplinary
Junki Sone, Tsuyoshi Yamagami, Yuki Aoki, Kan Nakatsuji, Hiroyuki Hirayama
NEW JOURNAL OF PHYSICS
(2014)
Article
Physics, Multidisciplinary
Keiichi Sawa, Yuki Aoki, Hiroyuki Hirayama
PHYSICAL REVIEW LETTERS
(2010)
Article
Physics, Multidisciplinary
Hiroyuki Hirayama, Yuki Aoki, Chiaki Kato
PHYSICAL REVIEW LETTERS
(2011)
Article
Multidisciplinary Sciences
Yoshitake Toda, Hiroyuki Hirayama, Navaratnarajah Kuganathan, Antonio Torrisi, Peter V. Sushko, Hideo Hosono
NATURE COMMUNICATIONS
(2013)
Article
Physics, Condensed Matter
Takahiro Ogino, Valentin Motoi Kuzumo, Shiro Yamazaki, Kan Nakatsuji, Hiroyuki Hirayama
JOURNAL OF PHYSICS-CONDENSED MATTER
(2020)
Article
Physics, Applied
Kentaro Nagase, Ryota Ushioda, Kan Nakatsuji, Tetsuroh Shirasawa, Hiroyuki Hirayama
APPLIED PHYSICS EXPRESS
(2020)
Article
Materials Science, Multidisciplinary
Ryota Ushioda, Maimi Shimura, Kan Nakatsuji, Hiroyuki Hirayama
Summary: During the growth of ultrathin Bi films, the transition from Bi(110) islands to Bi(111) islands is observed. This transition is affected by the growth rate, with higher rates leading to roughened edges of the islands, suppressing further nucleation while promoting lateral expansion. However, the strain cannot be effectively relieved, resulting in a decrease in the transition thickness at larger growth rates.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Physical
Maimi Shimura, Tetsuro Shirasawa, Ryota Ushioda, Kan Nakatsuji, Hiroyuki Hirayama
Summary: In this study, a perfectly flat four-monolayer Bi film was formed on a Si (111)V3 xV3-B substrate by depositing Bi atoms and subsequent annealing. The formation process of the Bi film was investigated using scanning tunneling microscopy and surface X-ray diffraction. Monte Carlo simulations showed that Bi atoms were readily released from amorphous islands and attached to the edges of lower layers, increasing their area.
Article
Materials Science, Multidisciplinary
Yuka Takagi, Shiro Yamazaki, Kan Nakatsuji, Hiroyuki Hirayama
MATERIALS TODAY COMMUNICATIONS
(2017)
