Structure and stability of silicon nanoclusters passivated by hydrogen and oxygen: evolutionary algorithm and first- principles study

International Conference on Computer Simulation in Physics and Beyond 2015

物理学;计算机科学

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

P.N. Lebedev Physical Institute, Russian Academy of Sciences, Leninskii prosp. 53, Moscow

119991, Russia^1

Moscow Institute of Physics and Technology - Dolgoprudny, Moscow Region

141700, Russia^2

关键词: First-principles study;    Hydrogen atmosphere;    Oxide clusters;    Oxygen atmosphere;    Silicon clusters;    Silicon nanoclusters;    Thermodynamical properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/681/1/012037/pdf
DOI  :  10.1088/1742-6596/681/1/012037

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

We investigate the structural and thermodynamical properties of small silicon clusters. Using the graph theory applied to previously obtained structures of Si10H2mclusters we trace the connection between geometry and passivation degree. The existing data on these clusters and structures of Si10O4nclusters obtained here using evolutionary calculations allowed to analyze the features of Si10H2mclusters in hydrogen atmosphere and Si10O4nclusters in oxygen atmosphere. We have shown the basic differences between structures and thermodynamical properties of silicon clusters, passivated by hydrogen and silicon oxide clusters.