[C₆₀Au]⁺: C₆₀⁺Au versus C₆₀Au

Area of Science:

• Materials Science
• Quantum Chemistry
• Nanotechnology

Background:

• Single-molecule devices (SMDs) leverage quantum properties of individual molecules for next-generation electronics.
• Fullerenes, especially C60, are promising for SMDs due to their electronic properties and structural flexibility.
• The C60-gold interface is critical for SMD performance, but the interaction details remain unclear.

Purpose of the Study:

• To elucidate the interaction mechanism between a single gold atom and a C60 molecule.
• To provide molecular-level insights into metal-fullerene bonding.
• To establish a fundamental basis for designing C60-based SMDs.

Main Methods:

• Ar-tagged infrared multiple photon dissociation spectroscopy of the [C60Au]+ cluster.
• Density Functional Theory (DFT) calculations.
• Charge analysis and Energy Decomposition Analysis (EDA).

Main Results:

• Identified coexisting atop (η1) and bridge (η2(6-6)) configurations for [C60Au]+, with η1 slightly favored.
• Determined that C60 becomes positively charged (C60+) upon interaction with gold.
• Revealed that C60+-Au bonding involves electron-sharing and dative components, distinct from dative-only bonding in neutral C60Au.

Conclusions:

• The study provides detailed molecular insights into C60-gold interactions.
• Findings clarify the bonding nature at the C60-metal interface.
• Results are crucial for the rational design of fullerene-based single-molecule electronic devices.