Physics – Condensed Matter – Materials Science
Scientific paper
2008-01-29
Physics
Condensed Matter
Materials Science
Scientific paper
10.1103/PhysRevB.77.165134
In recent years intercalated and pillared graphitic systems have come under increasing scrutiny because of their potential for modern energy technologies. While traditional \emph{ab initio} methods such as the LDA give accurate geometries for graphite they are poorer at predicting physicial properties such as cohesive energies and elastic constants perpendicular to the layers because of the strong dependence on long-range dispersion forces. `Stretching' the layers via pillars or intercalation further highlights these weaknesses. We use the ideas developed by [J. F. Dobson et al, Phys. Rev. Lett. {\bf 96}, 073201 (2006)] as a starting point to show that the asymptotic $C_3 D^{-3}$ dependence of the cohesive energy on layer spacing $D$ in bigraphene is universal to all graphitic systems with evenly spaced layers. At spacings appropriate to intercalates, this differs from and begins to dominate the $C_4 D^{-4}$ power law for dispersion that has been widely used previously. The corrected power law (and a calculated $C_3$ coefficient) is then unsuccesfully employed in the semiempirical approach of [M. Hasegawa and K. Nishidate, Phys. Rev. B {\bf 70}, 205431 (2004)] (HN). A modified, physicially motivated semiempirical method including some $C_4 D^{-4}$ effects allows the HN method to be used successfully and gives an absolute increase of about $2-3%$ to the predicted cohesive energy, while still maintaining the correct $C_3 D^{-3}$ asymptotics.
Dobson John F.
Gould Tim
Simpkins Ken
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