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A band structure of large-sized (from 20 to 35nm) non-steichiometric nanocrystallites (NC) of the Si 2−x C x (1.04 < x < 1.10) has been investigated using different band energy approaches and a modified Car-Parinello molecular dynamics structure optimization of the NC interfaces. The nonsteichiometric excess of carbon favors the appearance of a thin prevailingly carbon-contained layer (with thickness of about 1 nm) covering the crystallites. As a consequence, one can observe a substantialdoi:10.5488/cmp.7.2.401 fatcat:wbefinlgp5bdhfvhgbicm7utgi