2015/04/10 by Sandeep K. Jain, G. T. Barkema, Gerard T. Barkema +4 · 2 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Advancements in Battery Materials #Atomic physics #Chemical physics #Chemistry #Composite material #Computational chemistry #Condensed matter physics #Density functional theory #Dislocation #Graphene #Graphene research and applications #Materials science #Molecular dynamics #Nanotechnology #Physics #Potential energy #Range (aeronautics) #Relaxation (psychology) #Rippling #Surface and Thin Film Phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.1021/acs.jpcc.5b01905
published as J. Phys. Chem. C 2015, 119, 9646-9655
openalex publication_date 2015/04/10 · arxiv created 2015/10/28 · arxiv updated 2015/10/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We present a new semiempirical potential for graphene, which includes also an out-of-plane energy term. This novel potential is developed from density functional theory (DFT) calculations for small numbers of atoms and can be used for configurations with millions of atoms. Our simulations show that buckling caused by typical defects such as the Stone–Wales (SW) defect extends to hundreds of nanometers. Surprisingly, this long-range relaxation lowers the defect formation energy dramatically—by a factor of 2 or 3—implying that previously published DFT-calculated defect formation energies suffer from large systematic errors. We also show the applicability of the novel potential to other long-range defects including line dislocations and grain boundaries, all of which exhibit pronounced out-of-plane relaxations. We show that the energy as a function of dislocation separation diverges logarithmically for flat graphene but converges to a constant for free-standing buckled graphene. A potential in which the atoms are attracted to the 2D plane restores the logarithmic behavior of the energy. Future simulations employing this potential will elucidate the influence of the typical long-range buckling and rippling on the physical properties of graphene.