Tri-wing graphene nano-paddle-wheel with a single-file metal joint

Formation of multi-planar tetracoordinated-carbon (ptC) strips

Menghao Wu, Yong Pei, Jun Dai, Hui Li, Xiao C Zeng

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Using density-functional theory (DFT), we show that edge-passivated zigzag graphene nanoribbons by a metal ligand M (ZGNR-M) can form various nanostructures through a single-file metal-chain joint. We have investigated structural properties of ZGNR-M (M = Al, Sc, Ti, V, Cr, Mn, Fe, or Co) based bi-wing nanostructures and tri-wing "nano-paddle-wheels", named as bi-ZGNR<M> and tri-ZGNR<M>, respectively. In particular, we explore whether one or more wings in bi-ZGNR<M> or tri-ZGNR<M> nanostructures can entail a strip of planar tetracoordinated carbon (ptC), a concept originally proposed by Hoffman et al. (J. Am. Chem. Soc.1970, 92, 4992) for molecular species. We find that although the ptC is energetically less favorable than nonplanar tetracoordinated carbon in bi-ZGNR<M> nanostructures (M = Al, Sc, Ti, V, Cr, Mn, Fe, or Co), surprisingly, the ptC strip can be fully stabilized in two wings of tri-ZGNR<Al> and in all three wings of tri-ZGNR<Ti> "nano-paddle-wheel". We also show that tri-ZGNR<Ti> can be a structural unit for building a three-dimensional (3D) titanium-graphene framework (TiGF), the first predicted 3D porous material with segments of ptC strips.

Original languageEnglish (US)
Pages (from-to)11378-11385
Number of pages8
JournalJournal of Physical Chemistry C
Volume116
Issue number20
DOIs
StatePublished - May 24 2012

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metal joints
paddles
Graphite
wheels
files
wings
Graphene
strip
Wheels
graphene
Carbon
Metals
Nanostructures
carbon
Nanoribbons
Carbon Nanotubes
porous materials
Titanium
metals
Density functional theory

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Tri-wing graphene nano-paddle-wheel with a single-file metal joint : Formation of multi-planar tetracoordinated-carbon (ptC) strips. / Wu, Menghao; Pei, Yong; Dai, Jun; Li, Hui; Zeng, Xiao C.

In: Journal of Physical Chemistry C, Vol. 116, No. 20, 24.05.2012, p. 11378-11385.

Research output: Contribution to journalArticle

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abstract = "Using density-functional theory (DFT), we show that edge-passivated zigzag graphene nanoribbons by a metal ligand M (ZGNR-M) can form various nanostructures through a single-file metal-chain joint. We have investigated structural properties of ZGNR-M (M = Al, Sc, Ti, V, Cr, Mn, Fe, or Co) based bi-wing nanostructures and tri-wing {"}nano-paddle-wheels{"}, named as bi-ZGNR<M> and tri-ZGNR<M>, respectively. In particular, we explore whether one or more wings in bi-ZGNR<M> or tri-ZGNR<M> nanostructures can entail a strip of planar tetracoordinated carbon (ptC), a concept originally proposed by Hoffman et al. (J. Am. Chem. Soc.1970, 92, 4992) for molecular species. We find that although the ptC is energetically less favorable than nonplanar tetracoordinated carbon in bi-ZGNR<M> nanostructures (M = Al, Sc, Ti, V, Cr, Mn, Fe, or Co), surprisingly, the ptC strip can be fully stabilized in two wings of tri-ZGNR<Al> and in all three wings of tri-ZGNR<Ti> {"}nano-paddle-wheel{"}. We also show that tri-ZGNR<Ti> can be a structural unit for building a three-dimensional (3D) titanium-graphene framework (TiGF), the first predicted 3D porous material with segments of ptC strips.",
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