Publications

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2013
Cai, Y., Chuu C. P., Wei C. M., & Chou M. Y. (2013).  Stability and Electronic Properties of Two-Dimensional Silicene and Germanene on Graphene . Physical Review B . 88, 245408.
Gruznev, D. V., Matetskiy A. V., Bondarenko L. V., Utas O. A., Zotov A. V., Saranin A. A., Chou J. P., Wei C. M., Lai M. Y., & Wang Y. L. (2013).  Stepwise self-assembly of C-60 mediated by atomic scale moiré magnifiers. NATURE COMMUNICATIONS. 4, 1679., {APR} Abstract

Self-assembly of atoms or molecules on a crystal surface is considered one of the most promising methods to create molecular devices. Here we report a stepwise self-assembly of C60 molecules into islands with unusual shapes and preferred sizes on a gold–indium-covered Si(111) surface. Specifically, 19-mer islands prefer a non-compact boomerang shape, whereas hexagonal 37-mer islands exhibit extraordinarily enhanced stability and abundance. The stepwise self-assembly is mediated by the moiré interference between an island with its underlying lattice, which essentially maps out the adsorption-energy landscape of a C60 on different positions of the surface with a lateral magnification factor and dictates the probability for the subsequent attachment of C60 to an island’s periphery. Our discovery suggests a new method for exploiting the moiré interference to dynamically assist the self-assembly of particles and provides an unexplored tactic of engineering atomic scale moiré magnifiers to facilitate the growth of monodispersed mesoscopic structures.

Matetskiy, A. V., Bondarenko L. V., Gruznev D. V., Zotov A. V., Saranin A. A., Chou J. P., Hsing C. R., Wei C. M., & Wang Y. L. (2013).  Peculiar diffusion of C-60 on In-adsorbed Si(111)root 3 x root 3-Au surface. SURFACE SCIENCE. 616, 44-50., {OCT} Abstract

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2014
Hsing, C. R., Cheng C., Chou J. P., Chang C. M., & Wei C. M. (2014).  Van der Waals interaction in a boron nitride bilayer. NEW JOURNAL OF PHYSICS. 16, 9. Abstract
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Chou, J. P., Wei C. M., Wang Y. L., Gruznev D. V., Bondarenko L. V., Matetskiy A. V., Tupchaya A. Y., Zotov A. V., & Saranin A. A. (2014).  Atomic structure and electronic properties of the In/Si(111)2×2 surface . Physical Review B. 89, 155310.
Dimitry, D. V., Bondarenko L. V., Matetskiy A. V., Yakovlev A. A., Tupchaya A. Y., Eremeev S. V., Chulkov E. V., Chou J. P., Wei C. M., Lai M. Y., Wang Y. L., Zotov A. V., & Saranin A. A. (2014).  A Strategy to Create Spin-Split Metallic Bands on Silicon Using a Dense Alloy Layer. SCIENTIFIC REPORTS. 4, 5. Abstract

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2015
D. V. Gruznev, L. V. Bondarenko, M. T. A. H. W. E. A. V. A. Y., & A. V. Matetskiy T. A. Y. (2015).  Electronic band structure of a Tl/Sn atomic sandwich on Si(111). PHYSICAL REVIEW B. 91, 035421. Abstract
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Putungan, D. B., Lin S. - H., Wei C. - M., & Kuo J. - L. (2015).  Li adsorption, hydrogen storage and dissociation using monolayer MoS2: an ab initio random structure searching approach. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 17, 11367-11374., Number {17} Abstract

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Gruznev, D. V., Bondarenko L. V., Matetskiy A. V., Tupchaya A. Y., Chukurov E. N., Hsing C. R., Wei C. M., Eremeev S. V., Zotov A. V., & Saranin A. A. (2015).  Atomic structure and electronic properties of the two-dimensional (Au, Al)/Si(111)2 x 2 compound. PHYSICAL REVIEW B. 92, 245407., {DEC 7}, Number {24} Abstract

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Lian, W. - N., Shiue J., Wang H. - H., Hong W. - C., Shih P. - H., Hsu C. - K., Huang C. - Y., Hsing C. - R., Wei C. - M., Wang J. - K., & Wang Y. - L. (2015).  Rapid detection of copper chlorophyll in vegetable oils based on surface-enhanced Raman spectroscopy. FOOD ADDITIVES AND CONTAMINANTS PART A-CHEMISTRY ANALYSIS CONTROL EXPOSURE & RISK ASSESSMENT. 32, 627-634., {MAY 4}, Number {5} Abstract

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2016
C. N. Kuo, H. W. Lee, C. M. Wei, D. V. Gruznev, Y. K. Kuo, & Lue C. S. (2016).  Ru2NbGa: A Heusler-type compound with semimetallic characteristics. Physical Review B. 94, 205116. Abstract
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Gruznev, D. V., Bondarenko L. V., Matetskiy A. V., Mihalyuk A. N., Tupchaya A. Y., Utas O. A., Eremeev S. V., Hsing C. - R., Chou J. - P., Wei C. - M., Zotov A. V., & Saranin A. A. (2016).  Synthesis of two-dimensional TlxBi1−x compounds and Archimedean encoding of their atomic structure. SCIENTIFIC REPORTS. 6, 19446.
Lin, T. - J., Hsing C. - R., Wei C. - M., & Kuo J. - L. (2016).  Structure prediction of the solid forms of methanol: an ab initio random structure searching approach. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 18, 2736-2746., {JAN 28}, Number {4} Abstract

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Mihalyuk, A. N., Alekseev A. A., Hsing C. R., Wei C. M., Gruznev D. V., Bondarenko L. V., Matetskiy A. V., Tupchaya A. Y., Zotov A. V., & Saranin A. A. (2016).  Low-temperature one-atom-layer root 7 x root 7-In phase on Si(111). SURFACE SCIENCE. 649, 14-19., {JUL} Abstract

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Kuo, C. N., Lee H. W., Wei C. M., Lin Y. H., Kuo Y. K., & Lue C. S. (2016).  Ru2NbGa: A Heusler-type compound with semimetallic characteristics. PHYSICAL REVIEW B. 94, , {NOV 9}, Number {20} Abstract

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Nergui, N., Chen M. - J., Wang J. - K., Wang Y. - L., Hsing C. - R., Wei C. - M., & Tupchaya K. (2016).  Dependence of Adenine Raman Spectrum on Excitation Laser Wavelength: Comparison between Experiment and Theoretical Simulations. JOURNAL OF PHYSICAL CHEMISTRY A. 120, 8114-8122., {OCT 20}, Number {41} Abstract

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2017
Gruznev, D. V., Bondarenko L. V., Y. T. A., Eremeev S. V., Mihalyuk A. N., Chou J. P., Wei C. M., Zotov A. V., & Saranin A. A. (2017).  2D Tl-Pb compounds on Ge(111) surface: atomic arrangement and electronic band structure. JOURNAL OF PHYSICS-CONDENSED MATTER. 29, 035001., {JAN 25}, Number {3} Abstract

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Mihalyuk, A. N., Hsing C. R., Wei C. M., Gruznev D. V., Bondarenko L. V., Tupchaya A. Y., Zotov A. V., & Saranin A. A. (2017).  One-atom-layer 4x4 compound in (Tl, Pb)/Si(111) system. SURFACE SCIENCE. 657, 63-68., {MAR} Abstract

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2018
Wang, S. - W., Hsing C. - R., & Wei C. - M. (2018).  Expedite random structure searching using objects from Wyckoff positions. JOURNAL OF CHEMICAL PHYSICS. 148, 054101.
Mihalyuk, A. N., Hsing C. R., Wei C. M., Eremeev S. V., Bondarenko L. V., Tupchaya A. Y., Gruznev D. V., Zotov A. V., & Saranin A. A. (2018).  (Tl, Au)/Si(111)root 7 x root 7 2D compound: an ordered array of identical Au clusters embedded in Tl matrix. JOURNAL OF PHYSICS-CONDENSED MATTER. 30, 025002., {JAN 17}, Number {2} Abstract

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Zotov, V. A., Olyanich D. A., Mararov V. V., Utas V. T., Bondarenko V. L., Tupchaya A. Y., Gruznev D., Mihalyuk A. N., Wei C. M., Wang Y. L., & Saranin A. A. (2018).  From C-60 ``trilliumons{''} to ``trilliumenes:{''} Self-assembili of 2D fullerene nanostructure on metal-covered silicon and germanium. JOURNAL OF CHEMICAL PHYSICS. 149, 034702., {JUL 21}, Number {3} Abstract

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2019
Hsing, C. - R., Chang C. - M., Cheng C., & Wei C. - M. (2019).  Quantum Monte Carlo Studies of CO Adsorption on Transition Metal Surfaces. Journal of Physical Chemistry C . 123, 15659-15664. Abstract

The adsorptions of CO molecule on various fcc(111) surfaces (Rh, Ir, Pt, and Cu) have been studied by diffusion quantum Monte Carlo (DMC) calculations, and the results show that the top site is the most stable adsorption site on all the four surfaces, in agreement with experiments. In particular, the site preference including the bridge site for CO/Pt(111) is predicted, i.e., the top site is most preferred followed by the bridge site while the hollow sites are much less favorable, in accordance with the existing experimental observations of the bridge-site adsorption, yet never on the hollow sites. Compared to the DMC results, density functional theory (DFT) calculations with the generalized-gradient approximation (GGA) predict very similar adsorption energies on the top site, but they overestimate those on the bridge and hollow sites. That is, although the nonlocal exchange-correlation contribution is small for the single-coordinated top-site adsorption, it is essential and required to be properly included for a correct description of the higher coordinated bridge- and hollow-sites adsorptions. These altogether explain why the top site adsorption for CO on Rh, Pt, and Cu(111) surfaces was not predicted correctly by the previous standard local or semilocal DFT calculations.

Nguyen, D. - L., Hsing C. - R., & Wei C. - M. (2019).  Theoretical prediction of superconductivity in monolayer CoO2. Nanoscale. 11, 17052-17057. Abstract

Motivated by the synthesis of the layered structure CoO2via Li atom deintercalation from LixCoO2, herein, we investigated the electronic structure, lattice dynamics, electron–phonon interaction, and superconductivity of monolayer CoO2 using first-principles calculations. This 2D material was predicted to have a ferromagnetic ground state with a metallic band structure and the total magnetization of 0.83μB. Remarkably, the non-spin polarized calculations show that the monolayer CoO2 possesses phonon-mediated superconductivity at 25–28 K owing to its intermediate to strong electron–phonon coupling (EPC). The rather strong EPC in this compound is mainly driven by the acoustic phonons, making this compound one of the highest-temperature superconductors among the existing 2D materials. Moreover, the CoO2 sheets could be synthesized via exfoliation from bulk CoO2 owing to the relatively small interlayer binding energy while maintaining its stability under normal experimental conditions. Compared to its bulk and bilayer counterparts, monolayer CoO2 was found to have highest EPC.

Chiniwar, S., Huang A., Chen T. - Y., Lin C. - H., Hsing C. - R., Chen W. - C., Cheng C. - M., Jeng H. - T., Wei C. M., Pai W. W., & Tang S. - J. (2019).  Substrate-mediated umklapp scattering at the incommensurate interface of a monatomic alloy layer1. PHYSICAL REVIEW B. 99, 155408., {APR 8}, Number {15} Abstract

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Hsu, H. - C., Huang B. - C., Chin S. - C., Hsing C. - R., Nguyen D. - L., Schnedler M., Sankar R., Dunin-Borkowski R. E., Wei C. - M., Chen C. - W., Ebert P., & Chiu Y. - P. (2019).  Photodriven Dipole Reordering: Key to Carrier Separation in Metalorganic Halide Perovskites. ACS NANO. 13, 4402-4409., {APR}, Number {4} Abstract

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Hung, H. - C., Hsing C. - R., & Wei C. - M. (2019).  High-pressure phases of MnCO3 by random structure search. PHYSICAL REVIEW B. 99, 024106., {JAN 14}, Number {2} Abstract

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Matetskiy, V, A., Denisov, V N., Hsing C. R., Wei C. M., Zotov, V A., & Saranin A. A. (2019).  Observation of the nesting and defect-driven 1D incommensurate charge density waves phase in the 2D system. JOURNAL OF PHYSICS-CONDENSED MATTER. 31, 115402., {MAR 20}, Number {11} Abstract

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Wei, P. - C., Bhattacharya S., Liu Y. - F., Liu F., He J., Tung Y. - H., Yang C. - C., Hsing C. - R., Nguyen D. - L., Wei C. - M., Chou M. - Y., Lai Y. - C., Hung T. - L., Guan S. - Y., Chang C. - S., Wu H. - J., Lee C. - H., Li W. - H., Hermann R. P., Chen Y. - Y., & Rao A. M. (2019).  Thermoelectric Figure-of-Merit of Fully Dense Single-Crystalline SnSe. ACS OMEGA. 4, 5442-5450., {MAR}, Number {3} Abstract

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Nguyen, D. - L., Wei C. - M., & Chou M. - Y. (2019).  Theoretical study of quantum size effects in thin Al(100), Al(110), and Al(111) films. PHYSICAL REVIEW B. 99, , {MAY 1}, Number {20} Abstract

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2020
Tsai, Y. ‐F., Wei P. ‐C., Chang L., Wang K. ‐K., Yang C. ‐C., Lai Y. ‐C., Hsing C. ‐R., Wei C. ‐M., He J., Snyder J. G., & Wu H. ‐J. (2020).  Compositional Fluctuations Locked by Athermal Transformation Yielding High Thermoelectric Performance in GeTe. Advanced Materials.
Lee, H. - W., Hsing C. - R., Chang C. - M., & Wei C. - M. (2020).  Electronic structures of 24-valence-electron full Heusler compounds investigated by density functional and GW calculations. Journal of Physics: Condensed Matter. 32, 175501. Abstract

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Tupchaya, A. Y., Bondarenko V. L., Vekovshinin Y. E., Yakovlev A. A., Mihalyuk A. N., Gruznev D., Hsing C. R., Wei C. M., Zotov V. A., & Saranin A. A. (2020).  Double-atomic-layer Tl-Mg compound on a Si(111) surface with advanced electronic properties. PHYSICAL REVIEW B. 101, 235444., {JUN 26}, Number {23} Abstract

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