Stabilizers for functional copper nanomaterials for triboengineering

Abstract

The formation of complexes of nitrogenated molecules with a small copper cluster Cun (n=1-7, 13) is systematically studied through the calculations by the density functional theory method. It is shown that the molecules of R1N=Y (Y=CR2R3, NR2, O) are promising for searching agents for copper clusters, as they are synthetically-available, can exert reducing properties, are firmly bound to the copper atoms, and do not distort the original cluster structure. Using any bulky substituent R, it is possible to block access to a large surface area of the cluster for aggressive compounds. Oxygen complexes on the surface of the copper cluster drastically fall short of the strength of the structures formed by molecules R1N=Y (Y=CR2R3, NR2, O). Depending on the cluster size, the interaction force varies in a sinusoidal manner from minimum to maximum.

Keywords

• поверхность
• нанокластер
• медь
• гибридизация азота
• механизм роста
• теория функционала плотности
• комплексообразование
• surface
• nanocluster
• copper
• hybridization of nitrogen
• growth mechanism
• density functional theory
• complex formation