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Encapsulated single atom chain

Bader volumes calculated for charge transferred to a carbon nanotube from an encapsulated metal halide chain ion chain.

Bader volumes for charge transfered to a carbon nanotube

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Exploring charge transfer

Regions of alternating positive (red) and negative (blue) charge transfer onto a carbon nanotube from an encapsulated metal-halide chain.

Regions of positive and negative charge transfer from filling to CNT

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Structure Prediction

We have developed multi-stage techniques to predict the composite structure of materials with incommensurate periodicity.

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