Two-dimensional and tubular structures of misfit compounds: Structural and electronic properties

• Tommy Lorenz,
• Jan-Ole Joswig and
• Gotthard Seifert

Beilstein J. Nanotechnol. 2014, 5, 2171–2178, doi:10.3762/bjnano.5.226

• ) [31][32]. Hence, the act of bending or rolling can be seen as a relaxation process, although the relative thickness of the tube walls and the rigidity of the interatomic bonds were seen as a steric hindrance. The rolling process has been discussed in relation to the misfit compounds (PbS)1.14(NbS2)2

• bending. Figure 7a shows the two planar sublattices in which the hexagonal carbon structure (graphene) and the six-membered SiO4 rings align their lattice constants. To minimize the energy, the C–Si-bonded system bends spontaneously (Figure 7b). This relaxation process leads to the formation of tubular

Simulation of bonding effects in HRTEM images of light element materials

• Simon Kurasch,
• Jannik C. Meyer,
• Daniela Künzel,
• Axel Groß and
• Ute Kaiser

Beilstein J. Nanotechnol. 2011, 2, 394–404, doi:10.3762/bjnano.2.45

• shown in Figure 4. Details on the relaxation process can be found in the supplementary information of [13]. The WIEN2k calculation for the boron substitution was performed using the generalized gradient approximation (GGA) for the description of the exchange-correlation effects [23] with the following

• ]. Oxygen adatom on graphene The relaxation process resulted in an oxygen atom located at the bridge position between two carbons. The two carbon atoms are bent out of plane by approximately 0.4 Å. The C–C bond is stretched to 1.52 Å and the C–O distance is 1.47 Å, which is in good agreement with previously