Breakdown of time-reversal symmetry of photoemission and its inverse in small silicon clusters
Breakdown of time-reversal symmetry of photoemission and its inverse in small silicon clusters
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小硅团簇中光电发射时间反转对称性的破缺及其反演
DOI：
10.1103/physrevb.68.195412
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发表时间：
2003
影响因子：
3.7
通讯作者：
Y. Kawazoe
中科院分区：
文献类型：
--
作者：
S. Ishii;K. Ohno;Vijay Kumar;Y. Kawazoe
在全电子混合基表象下，采用GW近似下的从头计算方法，精确地计算了硅小团簇（Si n，n= 4，5，6）的准粒子能量.我们发现，电子亲和势，这是非常敏感的离子价和集群的几何形状，强烈依赖于光电过程，和时间反转对称性之间的photemission和它的逆过程是完全打破。这是由于与中性团簇相比，Si - 5和Si - 6的结构发生了很大变化。当适当的结构能量变化被考虑时，时间反演对称性得到满足，所有的结果与先前的实验数据吻合得很好。
Absolute values of the quasiparticle energies of small silicon clusters (Si n , n=4,5,6) are determined quite accurately by means of the state-of-the-art ab initio calculations in the GW approximation, under the all-electron mixed-basis representation. We find that the electron affinity, which is very sensitive to the ionic valence and the cluster geometry, depends strongly on the photoemission process, and that the time-reversal symmetry is completely broken between the photemission and its inverse process. This is due to large structural changes in Si - 5 and Si - 6 as compared to the neutral clusters. When appropriate structural energy changes are taken into account, the time-reversal symmetry is satisfied and all results agree excellently with the preexisting experimental data.