摘要
用密度泛函(DFT)方法与反射式飞行时间质谱及光电子能谱的实验结果相结合,研究了二元合金团簇负离子CoGen-(n=1～12)的结合能、几何结构与电子结构.理论计算得到的电子亲和势(EA)光电子能谱测量的结果符合得较好.通过分态密度(PDOS)分析了s,p和d轨道电子的相互作用规律.讨论了团簇的稳定性,认为CoGe1-0具有幻数团簇的性质.
The electronic affinity energies, EA values, geometric and electronic structures of CoGen^- （ n = 1 - 12 ） clusters are studied experimentally and theoretically. The EA values measured by a photoelectron spectroscopy agree with the computational ones for CoGe8^-, CoGe9^- and CoGe10^-. From the PDOS, the interactions of p, d and s electrons were analyzed. The stability of CoGen^- was discussed and CoGe10^- was considered as a cluster with magic number.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2007年第3期535-538,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20203020
20433080)资助
