Multiscale Simulation of the Electronic Structure of Silicon Nanoclusters

摘要

An interpolation scheme is proposed for determination of the spectrum of silicon quan-tum dots 2 to 10 nm in diameter involving the bulk silicon spectrum and the results of our first-principle calculations of silicon clusters 0.7 to 1.5 nm in diameter. In the interpolation we allowed for the discrete character of the electron spectrum of clusters, the law of conservation of the number of electrons in the system, and imperfection of the shape of the quantum dot. Comparison of the results of interpolation with direct first-principle calculations is indicative of sufficiently high accuracy of the scheme, which increases with increasing quantum dot size