The Experts below are selected from a list of 1662 Experts worldwide ranked by ideXlab platform
Juguang Han - One of the best experts on this subject based on the ideXlab platform.
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geometries and electronic properties of the tungsten doped germanium clusters wgen n 1 17
Journal of Physical Chemistry A, 2006Co-Authors: Jin Wang, Juguang HanAbstract:Geometries associated with relative stabilities, energy gaps, and polarities of W-doped germanium clusters have been investigated systematically by using density functional theory. The threshold size for the endohedral coordination and the critical size of W-encapsulated Gen structures emerge as, respectively, n = 8 and n = 12, while the fullerene-like W@Gen clusters appears at n = 14. The evaluated relative stabilities in term of the calculated fragmentation energies reveal that the fullerene-like W@Ge14 and W@Ge16 structures as well as the Hexagonal Prism WGe12 have enhanced stabilities over their neighboring clusters. Furthermore, the calculated polarities of the W@Gen reveal that the bicapped tetragonal antiPrism WGe10 is a polar molecule while the Hexagonal Prism WGe12 is a nonpolar molecule. Moreover, the recorded natural populations show that the charges transfer from the germanium framework to the W atom. Additionally, the WGe12 cluster with large highest occupied molecular orbital−lowest unoccupi...
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a computational investigation of copper doped germanium and germanium clusters by the density functional theory
Journal of Chemical Physics, 2005Co-Authors: Jin Wang, Juguang HanAbstract:The geometries, stabilities, and electronic properties of Gen and CuGen (n=2–13) clusters have been systematically investigated by using density-functional approach. According to optimized CuGen geometries, growth patterns of Cu-capped Gen or Cu-substituted Gen+1 clusters for the small- or middle-sized CuGen clusters as well as growth patterns of Cu-concaved Gen or Ge-capped CuGen−1 clusters for the large-sized CuGen clusters are apparently dominant. The average atomic binding energies and fragmentation energies are calculated and discussed; particularly, the relative stabilities of CuGe10 and Ge10 are the strongest among all different sized CuGen and Gen clusters, respectively. These findings are in good agreement with the available experimental results on CoGe10− and Ge10 clusters. Consequently, unlike some transition metal (TM)Si12, the Hexagonal Prism CuGe12 is only low-lying structure; however, the basketlike structure is located as the lowest-energy structure. Different from some TM-doped silicon cl...
Yi Wang - One of the best experts on this subject based on the ideXlab platform.
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hydrothermal synthesis of single crystalline Hexagonal Prism zno nanorods
Materials Letters, 2006Co-Authors: Yi WangAbstract:Abstract In the present work, single-crystalline Hexagonal Prism ZnO nanorods have been successfully synthesized via a PEG-assisted hydrothermal route at 140 °C. The structure of the products has been characterized by XRD. TEM and SEM images indicated that the as-synthesized nanorods are wurtzite ZnO with diameters ranging from 60 to 120 nm and lengths of hundreds of nanometers. The smooth Prismatic side planes and tips of the rods have been observed. The results also show that short-chain polymer PEG plays a crucial role in the formation of 1D ZnO nanostructures. This facile, reproducible, and effective low-cost approach should promise us a future large-scale synthesis of ZnO nanostructures for many important applications in nanotechnology.
Zhaosheng Li - One of the best experts on this subject based on the ideXlab platform.
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facile temperature controlled synthesis of Hexagonal zn2geo4 nanorods with different aspect ratios toward improved photocatalytic activity for overall water splitting and photoreduction of co2
ChemInform, 2011Co-Authors: Zhaosheng LiAbstract:Single-crystalline Hexagonal Prism of Zn2GeO4 nanorods are synthesized from aqueous solutions of Na2GeO3 and Zn(OAc)2 (oil bath, 40—100 °C, 15—3 h).
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facile temperature controlled synthesis of Hexagonal zn2geo4 nanorods with different aspect ratios toward improved photocatalytic activity for overall water splitting and photoreduction of co2
Chemical Communications, 2011Co-Authors: Zhaosheng LiAbstract:Single-crystalline Hexagonal Prism Zn2GeO4 nanorods with different aspect ratios have been prepared via a solution phase route, which exhibits improved photocatalytic activities in overall water splitting and photoreduction of CO2 due to the low crystal defects, high specific surface area and beneficial microstructure on the catalyst's surface.
Jin Wang - One of the best experts on this subject based on the ideXlab platform.
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geometries and electronic properties of the tungsten doped germanium clusters wgen n 1 17
Journal of Physical Chemistry A, 2006Co-Authors: Jin Wang, Juguang HanAbstract:Geometries associated with relative stabilities, energy gaps, and polarities of W-doped germanium clusters have been investigated systematically by using density functional theory. The threshold size for the endohedral coordination and the critical size of W-encapsulated Gen structures emerge as, respectively, n = 8 and n = 12, while the fullerene-like W@Gen clusters appears at n = 14. The evaluated relative stabilities in term of the calculated fragmentation energies reveal that the fullerene-like W@Ge14 and W@Ge16 structures as well as the Hexagonal Prism WGe12 have enhanced stabilities over their neighboring clusters. Furthermore, the calculated polarities of the W@Gen reveal that the bicapped tetragonal antiPrism WGe10 is a polar molecule while the Hexagonal Prism WGe12 is a nonpolar molecule. Moreover, the recorded natural populations show that the charges transfer from the germanium framework to the W atom. Additionally, the WGe12 cluster with large highest occupied molecular orbital−lowest unoccupi...
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a computational investigation of copper doped germanium and germanium clusters by the density functional theory
Journal of Chemical Physics, 2005Co-Authors: Jin Wang, Juguang HanAbstract:The geometries, stabilities, and electronic properties of Gen and CuGen (n=2–13) clusters have been systematically investigated by using density-functional approach. According to optimized CuGen geometries, growth patterns of Cu-capped Gen or Cu-substituted Gen+1 clusters for the small- or middle-sized CuGen clusters as well as growth patterns of Cu-concaved Gen or Ge-capped CuGen−1 clusters for the large-sized CuGen clusters are apparently dominant. The average atomic binding energies and fragmentation energies are calculated and discussed; particularly, the relative stabilities of CuGe10 and Ge10 are the strongest among all different sized CuGen and Gen clusters, respectively. These findings are in good agreement with the available experimental results on CoGe10− and Ge10 clusters. Consequently, unlike some transition metal (TM)Si12, the Hexagonal Prism CuGe12 is only low-lying structure; however, the basketlike structure is located as the lowest-energy structure. Different from some TM-doped silicon cl...
Yaqin Chai - One of the best experts on this subject based on the ideXlab platform.
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Hexagonal Prism structured mnse stabilized by nitrogen doped carbon for high performance lithium ion batteries
Journal of Alloys and Compounds, 2019Co-Authors: Jing Feng, Huijun Wang, Min Zhang, Xia Yang, Ruo Yuan, Yaqin ChaiAbstract:Abstract A novel manganese selenide with Hexagonal Prism structure stabilized by nitrogen-doped carbon is successfully synthesized by a simple solvothermal and carbonization processes. Without generating toxic H2Se gases and using template, this method is more environmental friendly and simple than traditional preparing strategy of metal selenides. More importantly, the as-prepared MnSe Hexagonal Prism coated with nitrogen-doped carbon exhibited excellent reversible capacity and good cycling stability (864.7 mAh g−1 at 500 mA g−1 after 750 cycles) when as anode material of lithium-ion batteries by virtue of nitrogen-doped carbon layer and novel Hexagonal Prism structure. Furthermore, this strategy can be further extended as a general approach to synthesize other metal selenides. The nitrogen-doped carbon stabilized CoSe, NiSe and ZnSe also exhibit a superior electrochemical performance when used in lithium-ion batteries. This strategy provides a new guideline for rational designing high performance metal selenides in areas of sodium ion batteries, hydrogen evolution reaction, catalysts et al.