英语翻译With these settings we fully relaxed the coordinates of

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

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