Deckman Jason, Frantsuzov Pavel A, Mandelshtam Vladimir A
Chemistry Department, University of California at Irvine, Irvine, California 92697, USA.
Phys Rev E Stat Nonlin Soft Matter Phys. 2008 May;77(5 Pt 1):052102. doi: 10.1103/PhysRevE.77.052102. Epub 2008 May 21.
The ground states of Lennard-Jones (LJ) clusters are estimated by finding the Gaussian wave packets that minimize the energy functional. A "phase diagram" for LJ_{n} as a function of size (n=31,...,45) and de Boer quantum delocalization length (Lambdain[0;0.3]) is constructed, showing the stability ranges for the two competing structural motifs, the Mackay and anti-Mackay icosahedra. An increase of Lambda has an effect similar to heating and as such may induce structural transformations.
通过寻找使能量泛函最小化的高斯波包来估计 Lennard-Jones（LJ）团簇的基态。构建了作为尺寸（n = 31，...，45）和德布尔量子离域长度（Lambdain[0; 0.3]）函数的 LJₙ“相图”，展示了两种相互竞争的结构基序——麦凯二十面体和反麦凯二十面体的稳定范围。Lambda 的增加具有类似于加热的效果，因此可能会引发结构转变。
