Using a functional C-84 monolayer to improve the mechanical properties and alter substrate deformation

WJ Lee and MS Ho and CP Huang and CF Chou and JH Tsai and WS Su, RSC ADVANCES, 5, 47498-47505 (2015).

DOI: 10.1039/c5ra07268a

The nanoindentations of a silicon (111) substrate covered with a manipulated C-84 monolayer are explored by molecular dynamics (MD) simulation and further verified by experiments. Calculations show that pop-in events and a stick-slip event are exhibited in the C-84/Si substrate during the loading process, where the pop-in events are caused by the severe deformation of the C-84 molecule, while the stick-slip event takes place at the interface between the tip and C-84 molecule. The resulting deformed conformations and mechanical properties influenced by the diverse indentation mechanisms are also presented. Such a nanoindentation simulation model provides a powerful way to understand at an atomic level the interaction of the parts of an interface, and of the system as a whole. The experimental measurements from ultra-high vacuum atomic force microscopy (AFM) are compared with theoretical findings. Our investigations offer a possible replacement for semiconductor carbide.

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