A Molecular Tool for Carbon Transfer in Mechanosynthesis

摘要

Proposed advanced mechanosynthetic systems [1] require molecular tools able to bind and transfer reactive moieties with high reliability at 300 K (failure rates 10~(-10) per transfer operation). Screening of a large number of candidate tools at the AMI level enabled the identification of a structure, DC10c, that is calculated (at the B3LYP/6-31 G(d,p) level) to meet these stringent requirements when used to transfer carbon dimers to any of a target class of graphene-, nanotube-, and diamond-like structures [2], The favorable energy of transfer (exoergic by a mean energy ≥ 0.261 aJ per dimer) results from avoidance of the generation of high-energy radical sites during dimer release by means of π-delocalization to form a strained aromatic ring on the binding face of the empty structure. These energies are compatible with transfer-failure rates ～ 10~(-24) per operation at 300 K, and overall failure rates 10~(-10).