英语翻译With these settings we fully relaxed the coordinates of theMOF and the adsorbed species,for which the adsorption energiesare calculated.Starting from the well-converged adsorptiongeometries,we simulated the IR/Raman vibrationalmodes of SO

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英语翻译With these settings we fully relaxed the coordinates of theMOF and the adsorbed species,for which the adsorption energiesare calculated.Starting from the well-converged adsorptiongeometries,we simulated the IR/Raman vibrationalmodes of SO

英语翻译With these settings we fully relaxed the coordinates of theMOF and the adsorbed species,for which the adsorption energiesare calculated.Starting from the well-converged adsorptiongeometries,we simulated the IR/Raman vibrationalmodes of SO
英语翻译
With these settings we fully relaxed the coordinates of the
MOF and the adsorbed species,for which the adsorption energies
are calculated.Starting from the well-converged adsorption
geometries,we simulated the IR/Raman vibrationalmodes of SO2.Vibrational frequencies were obtained by diagonalizing
the dynamical matrix at the Γ point using a finite
difference approach with a three-point formula and a calibrated
displacement of 0.005 Å.Bader charges were computed
using the fast implementation of Henkelman and coworkers.39
The adsorption models and the graphic manipulation were
carried out using J-ICE.40.
3.Experimental results.
3.1 Adsorption isotherms.
The M(bdc)(ted)0.5 series contains secondary-building units
SBUs of two 5-coordinate metal cations bridged in a paddle
wheel-type configuration (see Figure 1).41-44 Compared to the
MOFs with coordinatively unsaturated metal sites,
M(bdc)(ted)0.5 is more readily activated and highly porous
(61.3%) with large BET surface areas exceeding 1700m2/g.44,45

英语翻译With these settings we fully relaxed the coordinates of theMOF and the adsorbed species,for which the adsorption energiesare calculated.Starting from the well-converged adsorptiongeometries,we simulated the IR/Raman vibrationalmodes of SO
使用这些设置我们完全放松theMOF的坐标和吸附物种的吸附energiesare计算.从井聚集adsorptiongeometries,我们模拟了红外/拉曼vibrationalmodes SO2.振动频率得到diagonalizingthe动态矩阵在finitedifferenceΓ点使用一个方法和一个calibrateddisplacement三点公式0.005的.巴德指控是computedusing快速实施Henkelman和同事.39吸附模型和图形操作werecarried使用j冰.40.3.实验结果3 1吸附等温线.M(下死点)(ted)0.5系列包含二级建筑unitsSBUs两个5坐标金属阳离子桥接在一个桨轮类型配置(参见图1)41 44 theMOFs相比与协调不饱和金属网站,M(下死点)(ted)0.5是更容易激活和高度多孔(61.3%)与大赌注表面区域超过1700 m2 / g 44、45

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