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

• Published in: RSC advances 2015, Vol.5 (59), p.47498-47505
• Main Authors: Lee, Wen-Jay, Ho, Mon-Shu, Huang, Chih-Pong, Chou, Che-Fu, Tsai, Jyun-Hwei, Su, Wan-Sheng
• Format: Article
• Language: English
• ISSN: 2046-2069; 2046-2069
• 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.