Abstract
| Original language | Undefined |
|---|---|
| Pages (from-to) | 155448/1-155448/11 |
| Number of pages | 11 |
| Journal | Physical review B: Condensed matter and materials physics |
| Volume | 90 |
| DOIs | |
| Publication status | Published - 2014 |
Keywords
- METIS-306415
- IR-94962
Cite this
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Li intercalation in graphite: a van der Waals density functional study. / Hazrati, E.; de Wijs, G.A.; Brocks, G.
In: Physical review B: Condensed matter and materials physics, Vol. 90, 2014, p. 155448/1-155448/11.Research output: Contribution to journal › Article › Academic › peer-review
TY - JOUR
T1 - Li intercalation in graphite: a van der Waals density functional study
AU - Hazrati, E.
AU - de Wijs, G.A.
AU - Brocks, G.
PY - 2014
Y1 - 2014
N2 - Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van der Waals interactions is often lacking. Using van der Waals density functionals we study the structures, phonons and energetics of the archetype layered intercalation compound Li-graphite. Intercalation of Li in graphite leads to stable systems with calculated intercalation energies of −0.2 to −0.3 eV/Li atom, (referred to bulk graphite and Li metal). The fully loaded stage 1 and stage 2 compounds LiC 6 and Li 1/2 C 6 are stable, corresponding to two-dimensional 3 √ ×3 √ lattices of Li atoms intercalated between two graphene planes. Stage N>2 structures are unstable compared to dilute stage 2 compounds with the same concentration. At elevated temperatures dilute stage 2 compounds easily become disordered, but the structure of Li 3/16 C 6 is relatively stable, corresponding to a 7 √ ×7 √ in-plane packing of Li atoms. First-principles calculations, along with a Bethe-Peierls model of finite temperature effects, allow for a microscopic description of the observed voltage profiles
AB - Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van der Waals interactions is often lacking. Using van der Waals density functionals we study the structures, phonons and energetics of the archetype layered intercalation compound Li-graphite. Intercalation of Li in graphite leads to stable systems with calculated intercalation energies of −0.2 to −0.3 eV/Li atom, (referred to bulk graphite and Li metal). The fully loaded stage 1 and stage 2 compounds LiC 6 and Li 1/2 C 6 are stable, corresponding to two-dimensional 3 √ ×3 √ lattices of Li atoms intercalated between two graphene planes. Stage N>2 structures are unstable compared to dilute stage 2 compounds with the same concentration. At elevated temperatures dilute stage 2 compounds easily become disordered, but the structure of Li 3/16 C 6 is relatively stable, corresponding to a 7 √ ×7 √ in-plane packing of Li atoms. First-principles calculations, along with a Bethe-Peierls model of finite temperature effects, allow for a microscopic description of the observed voltage profiles
KW - METIS-306415
KW - IR-94962
U2 - 10.1103/PhysRevB.90.155448
DO - 10.1103/PhysRevB.90.155448
M3 - Article
VL - 90
SP - 155448/1-155448/11
JO - Physical review B: Condensed matter and materials physics
JF - Physical review B: Condensed matter and materials physics
SN - 1098-0121
ER -