Kimika Fakultatea, Euskal Herriko Unibertsitatea and Donostia International Physics Center, Donostia, Euskadi, Spain.
J Mol Model. 2013 May;19(5):1953-8. doi: 10.1007/s00894-012-1553-6. Epub 2012 Aug 19.
The potential energy surface of the hypothetical NaMgAlSiPSCl system (heavy periodane) is exhaustively analyzed via the gradient embedded genetic algorithm (GEGA) in combination with density functional theory (DFT) computations. The electronegativity differences among the elements in both the second and third rows of the periodic table indicate that low-energy heavy periodane structures are obtained when highly electronegative and electropositive elements are bound together, but the global minimum of the heavy periodane system is completely different to its second-row analog (LiBeBCNOF).
通过梯度嵌入遗传算法（GEGA）与密度泛函理论（DFT）计算相结合，对假设的 NaMgAlSiPSCl 体系（重周期表）的势能面进行了详尽的分析。周期表第二和第三行中元素之间的电负性差异表明，当高电负性和正电性元素结合在一起时，会得到低能重周期表结构，但重周期表体系的全局最小值与它的第二行类似物（LiBeBCNOF）完全不同。
