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