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An Efficient Method for Electron-Atom Scattering Using Ab-initio Calculations
Yuan Xu,Yonggang Yang,Liantuan Xiao,Suotang Jia 한국물리학회 2017 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.70 No.4
We present an efficient method based on ab-initio calculations to investigate electron-atom scatterings. Those calculations profit from methods implemented in standard quantum chemistry programs. The new approach is applied to electron-helium scattering. The results are compared with experimental and other theoretical references to demonstrate the efficiency of our method.
Gao Yan,Liang Xilong,Han Shuangping,Wu Liang,Zhang Guofeng,Qin Chengbing,Bao Shanxia,Wang Qiang,Qi Lele,Xiao Liantuan 한국탄소학회 2020 Carbon Letters Vol.30 No.2
Carbonaceous materials are considered as potential adsorbents for organic dyes due to their unique structures which provide high aspect ratios, hydrophobic property, large efcient surface area, and easy surface modifcation. In this work, graphene nanoribbons (GNRs) were prepared by atomic hydrogen-induced treatment of single-walled carbon nanotube (SWCNTs), which inspire the idea of cutting and unzipping the SWCNTs carpets with the modifed in molecules prevent because of the unfolding of the side-walls. The unfolded spaces and uniform vertical arrangement not only enhance the active surface area, but also promote the electrostatic and π–π interactions between dyes and GNRs. The improved adsorption capacity of GNRs beyond original SWCNTs can be determined by the adsorption kinetics and isotherm, which are evaluated through adsorption batch experiments of the typical cationic methylene blue (MB) and anionic orange II (OII) dye, respectively. It is shown that the adsorption kinetics follow a pseudo second-order model while the adsorption isotherm could be determined by Langmuir model. The results reveal that the maximum adsorption capacities of GNRs for MB and OII are 280 and 265 mg/g, respectively. The GNRs present the highly efcient, cost efective, and environmental friendly properties for the commercial applications of wastewater treatment.