Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory

Abstract

Density functional theory (DFT) calculations were performed in order to provide theoretical knowledge about fluorine-carbon alloy nanoclusters in this study. While fluorine atoms do not show a stable nanocluster formalism, carbon atom addition initiates the formation of FxCy nanoclusters by a strong F-C bonding mechanism. Single fluorine systems were the most favorable nanoclusters in FxCy alloys. FC2, FC3, FC4 nanoclusters were found to be minimum energy structures for three, four and five atoms respectively. The cohesive energy values of nanoclusters increase with the increasing number of carbon atoms in nanoclusters. Shape dependent magnetic moment was found in particular nanoclusters. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy gap (HLG) values of each stable cluster were also presented which provide information about chemical reactivity. The findings of this study can be a basis for fluorine-carbon alloy applications in nanotechnology.

Keywords

• nanocluster
• fluorine-carbon alloy
• density functional theory