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Articles 1 - 6 of 6
Full-Text Articles in Physical Sciences and Mathematics
Van Der Waals Trilayers And Superlattices: Modification Of Electronic Structures Of Mos2 By Intercalation, Ning Lu, Hongyan Guo, Lu Wang, Xiaojun Wu, Xiao Cheng Zeng
Van Der Waals Trilayers And Superlattices: Modification Of Electronic Structures Of Mos2 By Intercalation, Ning Lu, Hongyan Guo, Lu Wang, Xiaojun Wu, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a twodimensional (2D) monolayer (ML = BN, MoSe2, WS2, orWSe2) between a MoS2 bilayer to form various MoS2/ML/MoS2 sandwich trilayers. We find that the BN monolayer is themost effective sheet to decouple the interlayer vdW coupling of the MoS2 bilayer, and the resulting sandwich trilayer can recover the electronic structures of the MoS2 monolayer, particularly the direct-gap character. Further study of the MoS2/BN superlattices confirms the effectiveness of …
Spontaneous Formation Of One-Dimensional Hydrogen Gas Hydrate In Carbon Nanotubes, Wenhui Zhao, Lu Wang, Jaeil Bai, Joseph S. Francisco, Xiao Cheng Zeng
Spontaneous Formation Of One-Dimensional Hydrogen Gas Hydrate In Carbon Nanotubes, Wenhui Zhao, Lu Wang, Jaeil Bai, Joseph S. Francisco, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
We present molecular dynamics simulation evidence of spontaneous formation of quasi-one-dimensional (Q1D) hydrogen gas hydrates within single-walled carbon nanotubes (SW-CNTs) of nanometer-sized diameter (1−1.3 nm) near ambient temperature. Contrary to conventional 3D gas hydrates in which the guest molecules are typically contained in individual and isolated cages in the host lattice, the guest H2 molecules in the Q1D gas hydrates are contained within a 1D nanochannel in which the H2 molecules form a molecule wire. In particular, we show that in the (15,0) zigzag SW-CNT, the hexagonal H2 hydrate tends to form, with one H2 molecule …
Mos2/Mx2 Heterobilayers: Bandgap Engineering Via Tensile Strain Or External Electrical Field, Ning Lu, Hongyan Guo, Lei Li, Jun Dai, Lu Wang, Wai-Ning Mei, Xiaojun Wu, Xiao Cheng Zeng
Mos2/Mx2 Heterobilayers: Bandgap Engineering Via Tensile Strain Or External Electrical Field, Ning Lu, Hongyan Guo, Lei Li, Jun Dai, Lu Wang, Wai-Ning Mei, Xiaojun Wu, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
We have performed a comprehensive first-principles study of the electronic and magnetic properties of two-dimensional (2D) transition-metal dichalcogenide (TMD) heterobilayers MX2/MoS2 (M = Mo, Cr, W, Fe, V; X = S, Se). For M = Mo, Cr, W; X = S, Se, all heterobilayers show semiconducting characteristics with an indirect bandgap with the exception of the WSe2/MoS2 heterobilayer which retains the directbandgap character of the constituent monolayer. For M = Fe, V; X = S, Se, the MX2/MoS2 heterobilayers exhibit metallic characters. Particular attention of this study has been focused on engineering the bandgap …
Unraveling Crystalline Structure Of High-Pressure Phase Of Silicon Carbonate, Rulong Zhou, Bingyan Qu, Jun Dai, Xiao Cheng Zeng
Unraveling Crystalline Structure Of High-Pressure Phase Of Silicon Carbonate, Rulong Zhou, Bingyan Qu, Jun Dai, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
Although CO2 and SiO2 both belong to group-IV oxides, they exhibit remarkably different bonding characteristics and phase behavior at ambient conditions. At room temperature, CO2 is a gas, whereas SiO2 is a covalent solid with rich polymorphs. A recent successful synthesis of the silicon-carbonate solid from the reaction between CO2 and SiO2 under high pressure [M. Santoro et al., Proc. Natl. Acad. Sci. U.S.A. 108, 7689 (2011)] has resolved a long-standing puzzle regarding whether a SixC1−xO2 compound between CO2 and SiO2 exists in nature. Nevertheless, the detailed …
Ferroelectric Hexagonal And Rhombic Monolayer Ice Phases, Wen-Hui Zhao, Jaeil Bai, Lan-Feng Yuan, Jinlong Yang, Xiao Cheng Zeng
Ferroelectric Hexagonal And Rhombic Monolayer Ice Phases, Wen-Hui Zhao, Jaeil Bai, Lan-Feng Yuan, Jinlong Yang, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
Two new phases of water, the mid-density hexagonal monolayer ice and the high-density flat rhombic monolayer ice, are observed in our molecular dynamics simulations of monolayer water confined between two smooth hydrophobic walls. These are in addition to the two monolayer ices reported previously, namely, the low-density 4∙82 monolayer ice and the high-density puckered rhombic monolayer ice (HD-pRMI). Stabilities of the structures are confirmed by ab initio computation. Importantly, both new phases and the HD-pRMI are predicted to be ferroelectric. An in-plane external electric field can further stabilize these ferroelectric monolayer ices.
A Photoelectron Spectroscopy And Ab Initio Study Of The Structures And Chemical Bonding Of The B25 − Cluster, Zachary A Piazza, Ivan H. Popov, Wei-Li Li, Rhitankar Pal, Xiao Cheng Zeng, Alexander I. Boldyrev, Lai-Sheng Wang
A Photoelectron Spectroscopy And Ab Initio Study Of The Structures And Chemical Bonding Of The B25 − Cluster, Zachary A Piazza, Ivan H. Popov, Wei-Li Li, Rhitankar Pal, Xiao Cheng Zeng, Alexander I. Boldyrev, Lai-Sheng Wang
Xiao Cheng Zeng Publications
Photoelectron spectroscopy and ab initio calculations are used to investigate the structures and chemical bonding of the B25 − cluster. Global minimum searches reveal a dense potential energy landscape with 13 quasi-planar structures within 10 kcal/mol at the CCSD(T)/6-311+G(d) level of theory. Three quasi-planar isomers (I, II, and III) are lowest in energy and nearly degenerate at the CCSD(T) level of theory, with II and III being 0.8 and 0.9 kcal/mol higher, respectively, whereas at two density functional levels of theory isomer III is the lowest in energy (8.4 kcal/mol more stable than I at PBE0/6-311+G(2df) level). Comparison with …