Ab initio calculations of aluminium clustering on aluminium surfaces

Abstract

Aluminium (Al) nanofilms have been extensively used as interconnection wires, electrodes, and other components in nanoelectronics. In this paper, elementary processes of Al atom clustering on aluminium substrate are considered and corresponding ab initio calculations are performed with the ABINIT package in frames of the density functional theory (DFT). Structure geometries of aluminium clusters A1N (N = 1-5) on the single crystal most packed faces (100), (110), and (111) surfaces were obtained. The calculation scheme was tested on free clusters A1N (N = 1-5), bulk aluminium and the most packed faces (100), (110), and (110) of the aluminium single crystal. The computed bond energies and lengths are in good agreement with the experimental data and results of other authors. The basic processes of the magnetron film formation by small aluminium clusters were considered. The presented results provide some preliminary data essential for a microscopic description of the aluminium nanofilm formation in the magnetron sputtering process at low-pressure argon plasma and in similar processes favoring small cluster deposition. We consider microscopic conditions that determine a primary mode of aluminium thin-film growth (layer-by-layer, island formation, or layer-plus-island). We show that small cluster deposition may be a perspective well-controlled method for production of high-quality single crystal Al nanofilms.