Evolution of CH3NO2/Si interfacial chemistry under reaction conditions: a combined experimental and theoretical study

Abstract

Dissociative adsorption of CH₃NO₂ onto a Si(100)-2 × 1 surface is studied using ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) and density functional theory (DFT) calculations. The unprecedented scission of the C–N bond in CH₃NO₂ and the formation of a Si–CH₃ surface species are observed at elevated CH₃NO₂ pressure (0.5 mbar) and temperature (>573 K).