Carbon nanowires under compression and their vibrational anomalies.

ABSTRACT: Anomalous pressure dependence of Raman frequencies of carbon nanowires encapsulated in carbon nanotubes has been recently reported. Two hypotheses have been proposed to explain this phenomenon in linear carbon chains: softening of a carbon bond with pressure or charge transfer to the chain. However, carbon chains bend easily under stress, although stable structures under these conditions have yet to be discovered. In this study, we model linear and bent carbon nanowires under compression, including both stable and metastable structures. The structures, electronic properties, and vibrational frequencies are obtained through first-principles calculations within density functional theory. We find that polyyne, the dimerized linear ground-state structure of carbon chains at zero strain, is not

SUBMITTER: Argaman U 

PROVIDER: S-EPMC9419502 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature