Co-modulation effect of endohedral Au atom and anchor S atoms on C₂₀

Abstract

Density functional theory and the non-equilibrium Green's function are combined to investigate the co-modulation effect of endohedral Au atom and anchor S atoms on ${\mathrm{C}}_{20}$. In this paper, anchor atoms Au and S are used, respectively, to connect the endohedral fullerene ${\mathrm{C}}_{20}$ with Au nanowires, respectively. Both density of states and transmission coefficient as functions of energy and voltage are investigated to evaluate the spin interaction between molecular orbital and itinerant electrons and explain the influence on current–voltage dependence of ${\mathrm{C}}_{20}$. The results show that different combination of endohedral and anchor atoms can promote or inhibit the transmission probability of itinerant electrons. Co-modulation cannot only present more abundant transmission properties but also form spin asymmetric transmission peaks that may perform new nano circuit functions.

GRAPHICAL ABSTRACT

Keywords:

• Moletronics
• fullerene
• NEGF
• DFT

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The authors express their appreciation for the financial support from the National Natural Science Foundation of China [grant number 11847027], the laboratory funds by the Guangxi Key Laboratory of Optoelectronic Information Processing [grant numbers GD18104 and GD18105], the Basic Competence Promotion Project for Young and Middle-Aged Teachers in Guangxi Province [grant number 2017KY0192] and a research project established by the Chinese Academy of Sciences Key Laboratory of Optical Calibration and Characterization.