Figure 1

In situ study showing the dynamics of a SCC bridging two SWNTs inside a host tube. (a) SCC bridging the two inner tubes. The attachment of the SCC to the upper inner tube is indicated by an arrow, and the distance between the inner tube sections represented by two bars, (b) the attachment point of the SCC to the upper tube has changed. (c) The chain disconnects from the lower inner tube. The two inner tubes drift apart, and (d) the SCC disappears and the inner tube sections drift further apart. The time elapsed from image (a) to (d) is 30 s.Reuse & Permissions

Figure 2

(Color online) Comparison of original and simulation of a TEM image of the PCBM molecule filled into a SWNT using molecular models. (a) Fourier filtered original TEM image showing a PCBM molecule residing in a host SWNT, (b) Fourier filtered output of a multislice simulation of the imaging process, (c) ball-and-stick illustration of the underlying molecular model for the simulation, hydrogen atoms are omitted for clarity, and (d) ball-and-stick illustration of the inner part of the underlying molecular model. (Simulation parameters: Accelerating voltage 80 kV, chromatic aberration 1.1 mm, spherical aberration 0.002 mm, defocus 2 nm, energy spread 0.8 eV, defocus spread 9 nm, noise 2%.)Reuse & Permissions

Figure 3

(Color online) Comparison of original and simulation of a TEM image of the SWNT/SCC molecular junction using molecular models. (a) Fourier filtered TEM image [cut from Fig. 1b], (b) Fourier filtered output of a multi-slice simulation of the imaging process, (c) ball-and-stick illustration of the underlying molecular model for the simulation, and (d) of the inner part of the model to highlight the single carbon chain. (Simulation parameters: Accelerating voltage 80 kV, chromatic aberration 1.1 mm, spherical aberration 0.002 mm, defocus 7 nm, energy spread 0.8 eV, defocus spread 9 nm, noise 2%.)Reuse & Permissions

Figure 4

(Color online) MD simulations of the chain. (a) Snapshots from simulations at 300 K, 1000 K, and 1500 K. (b) Bond lengths averaged over all MD trajectories at 300, 700, and 1000 K [for bond numbers see Fig. 5b]. (c) Temperature dependent angle distribution in the carbon chain.Reuse & Permissions

Figure 5

(Color online) DFT calculations with delocalization index and ELI-D evaluation of the chain. (a) top panel—bond lengths between the single atoms of the chain taken from a DFT optimized geometry and snapshots from MD simulations at 300 K and 2000 K [see panels (b) and (c)], bottom panel—delocalization index, (b) MD simulation snapshot (top) and corresponding isosurfaces (bottom) from ELI-D calculations. MD simulation at a temperature of 300 K with maximum distortion, the bond numbers are indicated, the topology of the isosurfaces is similar to the optimized case. (c) 2000 K simulation with the atoms labeled, with characteristic ELI-D isosurfaces visualizing a cumulene structure type for each model, and additional electron localizability maxima perpendicular above carbon sites ${\text{C}}^1$ and ${\text{C}}^8$ (arrows).Reuse & Permissions