linear carbon chain; graphene nanoribbons; quantum electron transport; tunable magnetic properties; tunable electronic properties; ab initio
Abstract :
[en] First-principles and non-equilibrium Green’s function approaches are used to predict spin-polarized electronic transport in monatomic carbon chains covalently connected to graphene nanoribbons, as recently synthetized experimentally (Jin, C.; et al. Phys. Rev. Lett. 2009, 102, 205501−205504). Quantum electron conductances exhibit narrow resonant states resulting from the simultaneous presence of open conductance channels in the contact region and on the chain atoms. Odd-numbered chains, which acquire metallic or semiconducting character depending on the nature of the edge at the graphene contact, always display a net spin polarization. The combination of electrical and magnetic properties of chains and contacts results in nanodevices with intriguing spintronic properties such as the coexistence of magnetic and semiconducting behaviors.
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Since even and odd chains have been found to have different magnetic properties, (11) chains containing 8 and 9 atoms have been chosen to represent the two magnetic behaviors. Very short chains (such as C4 and C 3) have not been considered for the present work because, in that case, the quantum conductance is dominated by tunneling through the chain. (16) C8 and C9 have, then, been chosen after taking into account that synthesized carbon chains contain, at most, a few tens of carbon atoms. (2)
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