Metallated carbon nanowires for potential quantum computing applications via substrate proximity

The realization of next-generation quantum computing devices is hindered by the formidable challenge of detecting and manipulating Majorana zero mode (MZM). In this study, we study if MZM exist in metallated carbyne nanowires. Through optimizations of distinct types of metallated carbyne, we have achieved an average magnetic moment surpassing 1μ_B for the cases of Mo, Tc, and Ru metallated carbyne. where their local moments exceed 2μ_B. The magnetism of the Ru atom displays periodic variations with increasing carbyne length. associated with a strong average spin-orbital coupling of ∼140meV. When the ferromagnetic Ru metallated carbyne, coupled with a superconducting Ru substrate, could trigger band inversions at the gamma (G) point and M point, where spin-orbital coupling triggers the transition between the band inversion and the Dirac gap. Our findings present an exciting opportunity to realize carbon-based materials capable of hosting MZM.