Structural and electronic properties of small silicon clusters

25th IUPAP Conference on Computational Physics

物理学;计算机科学

Baturin, V.S.^1 ; Lepeshkin, S.V.^1 ; Magnitskaya, M.V.^2 ; Matsko, N.L.^1 ; Uspenskii, Yu.A.^1

P.N. Lebedev Physical Institute, Russian Academy of Sciences, Leninskii prosp. 53, 119991 Moscow, Russia^1

L.F. Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, 142190 Troitsk, Moscow, Russia^2

关键词: Density of electronic state;    Electronic spectrum;    Generalized gradient approximations;    Local energy minima;    Low energy structures;    Qualitative criteria;    Silicon nanoclusters;    Structural and electronic properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/510/1/012032/pdf
DOI  :  10.1088/1742-6596/510/1/012032

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

The atomic structure and electronic spectrum of silicon nanoclusters (Si-ncs) Si7, Si10,Si10H16 and Si10H20 are calculated using the evolutionary algorithm with total energy computed within density functional theory and generalized gradient approximation (DFT-GGA). When analysing the low-energy structures, we pay significant attention to their symmetry and interatomic bond geometry. The candidate structures arising in the process of evolutionary algorithm convergence are also considered and classified by their topology and grouping near local energy minima. Possible ways to improve the convergence of evolutionary computation are discussed. Addressing qualitative criteria for the ground-state atomic structure of Si-ncs, we consider correlations between the density of electronic states and the total energetics of clusters in the ground state and low-energy-isomer configurations.