硅表面氧吸附的自洽键轨道计算

一种简单的考虑到电荷转移引起原子波函数变化的自治键轨道计算用于 Si(111)表面原子氧吸附的研究.在顶位吸附的模型下,适当选择Si-O键的长度可以得到在价带光电子发射谱中几个主要峰的相对能量位置.结果表明,顶位吸附的 Si-O键的长度只略小于体内Si-Si键的长度,而不是通常猜测的那样接近SiO_2体内的键长.同样的计算也能给出氧化后的Si-O键的能量.

Self-Consistent Calculation of Bond Orbital for Oxygen Adsorption on Si Surface

A self-consistent calculation of bond orbital,which takes the variation of atomic wavefunctions by charge transfer into account,is proposed for the investigation of oxygen adsorp-tion on Si(111) surface.In the head--on position adsorption model, a suitable selection of bondlength can produce the relative energies of all main peaks in the valence band photoelectron em-ission spectra.The results indicate the bond length between Si and O atoms is not close to thatin SiO_2 as usually conjected, but a little less than that of Si-Si bond in bulk.The calculation,also gives the energy of Si-O bond under the surface after oxidation.