Adsorption of methylchloride on Si(100) from first principles
Adsorption of methylchloride on Si(100) from first principles
复制标题
从第一原理看氯甲烷在 Si(100) 上的吸附
DOI：
10.1063/1.1578993
复制
发表时间：
2003
影响因子：
4.4
通讯作者：
F. Ancilotto
中科院分区：
文献类型：
--
作者：
A. Romero;C. Sbraccia;P. Silvestrelli;F. Ancilotto
用第一性原理研究了氯甲烷在Si（100）表面的化学吸附。我们发现，在一些可能的吸附配置，最低能量的结构是其中的氯甲烷分子解离成CH3和Cl片段，这是绑定到两个Si原子的相同的表面二聚体。我们的计算表明，甲基氯在Si（100）上的解离化学吸附可能会进行沿着不同的反应路径，其特征在于不同的能量障碍，该系统必须克服：一些解离过程介导的分子前体状态，至少在一种情况下，我们发现，解离过程是非活化的，与最近的实验结果一致。我们还产生了，许多可能的吸附结构，理论扫描隧道显微镜图像，可以方便的解释实验测量。
The chemisorption of methylchloride (CH3Cl) on Si(100) is studied from first principles. We find that, among a number of possible adsorption configurations, the lowest-energy structure is one in which the methylchloride molecule is dissociated into CH3 and Cl fragments which are bound to the two Si atoms of the same surface dimer. Our calculations show that dissociative chemisorption of methylchloride on Si(100) may proceed along different reaction paths characterized by different energy barriers that the system must overcome: some dissociation processes are mediated by a molecular precursor state and, at least in one case, we find that the dissociation process is nonactivated, in agreement with recent experimental findings. We have also generated, for many possible adsorption structures, theoretical scanning tunneling microscopy images which could facilitate the interpretation of experimental measurements.