Structure and bonding of propyne on Cu(111) from density functional periodic and cluster models
Structure and bonding of propyne on Cu(111) from density functional periodic and cluster models
复制标题
密度泛函周期和簇模型中丙炔在 Cu(111) 上的结构和成键
DOI：
--
复制
发表时间：
2002
期刊：
影响因子：
--
通讯作者：
F. Illas
中科院分区：
文献类型：
--
作者：
A. Valcárcel;J. Ricart;A. Clotet;A. Markovits;C. Minot;F. Illas
用周期模型密度泛函和团簇模型密度泛函方法研究了丙炔与铜(111)的相互作用。用不同的模型和方法预测的丙炔的吸附结构几乎是难以区分的，并且与实验非常吻合。这是一种高度扭曲的丙炔，在几乎sp2的杂交中含有C1和C2。两种表面模型预测的吸附位置也与实验相符，前提是团簇最内层区域具有正确的环境。不同官能团的使用似乎不会对吸附物的吸附几何形状和相对于表面的位置有明显的影响。然而，由不同的交换相关泛函计算的吸附能可能在大约0.35 eV内不同。对不同晶胞进行的周期性计算证实了实验中的长程结构。最后，通过对团簇吸附能和周期吸附能的比较，确定了表面模型的影响。
The interaction of propyne on Cu(111) has been studied by periodic and cluster model density functional based methods. The structure of adsorbed propyne predicted by the different models and methods is almost indistinguishable and in very good agreement with experiment. This is a highly distorted propyne with C1 and C2 in nearly sp2 hybridization. The adsorption site predicted by both surface models is also in agreement with experiment provided the cluster innermost region has the correct environment. The use of different functionals does not appear to have a noticeable effect on the adsorption geometry and position of the adsorbate relative to the surface. However, the adsorption energies computed by different exchange–correlation functionals may differ in roughly 0.35 eV. Periodic calculations carried out for different unit cells confirms the experimental long-range structure. Finally, a comparison of cluster and periodic adsorption energies permits to establish that the influence of the surface model o...