摘要
用EHMO方法计算了SnO_2(110)面原子簇模型,并计算了表面存在氧空位和氧原子吸附的情况.计算结果表明,表面四配位锡原子是吸附中心,因电子得失而引起的原子净电荷变化是完全定域的.四配位锡原子的净电荷变化很明显,而五配位锡原子吸附的净电荷变化很小.
Cluster models of SnO2(110) face and oxygen vancancies and oxygen adsorp-tion on the surface have been calculated by EHMO method. The results show that a tinatom with a coordination of four is the adsorption center, because total energy is lower,when a oxygen atom adsorpts on the tin atom with a coordination of four, and the tinatom gains and loses electrons more easily than tin atoms with a coordination of five.All tin atoms in the cluster of SnO2(110) face are Sn4+.
出处
《传感技术学报》
CAS
CSCD
1996年第2期6-9,共4页
Chinese Journal of Sensors and Actuators
基金
航空科学基金资助项目
