氢化铝团簇Al4H6光激发性质的理论研究
On the Nature of Optical Excitations in Hydrogenated Aluminium Cluster Al4H6: A Theoretical Study
摘要：
在本文中，我们提出了一个新合成的氢化铝原子簇，Al 4H 6的光吸收光谱的理论研究。计算是在波函数为基础的半经验方法采用完全忽略微分重叠（CNDO）模型，采用大规模组态相互作用（CI）的方法，我们的结果被发现是在非常好的协议与早期的从头算时间相关的密度泛函理论（TDDFT）。我们仔细分析了多粒子波函数的各种激发态高达8 eV，并发现它们是由单粒子带带激发为主。这与裸铝簇形成鲜明对比，一般来说，特别是Al 4，其光学激发本质上是等离子体激元。我们认为这种差异是氢化的结果。
英文摘要：
In this paper, we present a theoretical investigation of photoabsorption spectrum of the newly synthesized hydrogenated cluster of aluminium, Al4H6. The calculations are performed within the wave-function-based semi-empirical method employing the complete neglect of differential overlap (CNDO) model, employing a large-scale configuration interaction (CI) methodology, and our results are found to be in very good agreement with the earlier ones obtained from the ab initio time-dependent density functional theory (TDDFT). We carefully analyse the many-particle wave functions of various excited states up to 8 eV, and find that they are dominated by single-particle band to band excitations. This is in sharp contrast to bare aluminium clusters, in general, and Al4, in particular, whose optical excitations are plasmonic in nature. We attribute this difference to be a consequence of hydrogenation.
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