Exploring the Possibility of Noncovalently Surface Bound Molecular Quantum-Dot Cellular Automata: Theoretical Simulations of Deposition of Double-Cage Fluorinated Fullerenes on Ag(100) Surface

• Published in: Journal of physical chemistry. C Vol. 117; no. 3; pp. 1308 - 1314
• Main Authors: Wang, Xingyong, Chen, Shuang, Wen, Jin, Ma, Jing
• Format: Journal Article
• Language: English
• Published: Columbus, OH American Chemical Society 24.01.2013
• Subjects: Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Physics; Solid surfaces and solid-solid interfaces; Surface structure and topography; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Fluctuations; Cage compound; Fullerene compounds; Electrostatic interaction; Molecular dynamics method; Electron charge distribution; Cellular automata; Surface structure; Silver; Long range interaction; Transition elements; Non covalent binding; Density functional method; Adsorption structure; Fluorination

The double-cage fluorinated fullerene (C20F18(NH)2C20F18) has been suggested to be a new kind of molecular quantum-dot cellular automata (MQCA) candidate. The possibility of noncovalently binding these candidate molecules on silver substrates is explored by molecular dynamics (MD) simulations. It is...