铝锂团簇结构和成键性质的演化
Evolution in the structural and bonding properties of Aluminum-Lithium clusters
摘要：
在密度泛函理论的框架下，利用Born-Oppenheimer分子动力学方法对Al-Li团簇AlnLin（$n$ =1-11），Al $_2^-$，Al $_2^{2-}$，Al $_2$ Li，Al $_2$ Li $^-$，Al 6 Li 8的几何构型、能量、电子结构和成键进行了系统的研究.这些簇中的生长模式分为两大类：第一类由Al 2Li 2的弯曲菱形（$n$ =2-4）组成，第二类由五边形环（$n$ =7- 9，11）组成。一个实质性的电荷转移被认为是在几乎所有的集群，除了铝锂2的电荷转移是不显着的。在具有多于六个Al原子的团簇中，本征值谱被分成两组：较低组的胶状态和较高组的局域键通过$p$电子在每个Al原子上的相互作用形成。最后，我们讨论了由于Li原子向Al原子的电荷转移而引起的Al原子的四价行为。
英文摘要：
We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The growth pattern in these clusters is divided in two broad categories: the first one consisting of a bent rhombus of Al2Li2 ($n$=2-4) and the second one consisting of a pentagonal ring ($n$=7-9,11). A substantial charge transfer is seen in nearly all clusters with the exception of Al2Li2 where the charge transfer is not significant. In clusters with more than six Al atoms, the eigenvalue spectrum is divided into two groups: a lower group of jellium-like states and a higher group of localized bonds formed through the interaction of the $p$ electrons on each of the Al atoms. Finally, we have discussed the tetravalent behavior of Al atoms arising due to a charge transfer from the Li atoms to the Al atoms.
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