Edge versus interior in the chemical bonding and magnetism of zigzag edged triangular graphene molecules

Michael R. Philpott, Sinisa Vukovic, Yoshiyuki Kawazoe, William A. Lester

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Ab initio density functional theory calculations show that the CC bond lengths fall into three distinct groups: core, apex, and edge, irrespective of whether the molecular center is a single atom or a C6 -ring. The core, with a geometry that approximates infinite graphene, extends to the penultimate triangular row of carbon atoms, except in the vicinity of an apex. Impressed on the core bonds starting at the center is a small increasing length oscillation. The perimeter CC bonds joined at the apex are the shortest in the molecule. The edge carbon atoms are separated from interior atoms by the longest bonds in the molecule. The spin density localized primarily on edge (not apex) carbons with attached hydrogen (A-sublattice) is likely the highest attainable in any graphene molecule. The CC bonds in the high spin section of the edges are uniform in length and longer than perimeter CC bonds in the zigzag edged linear acenes, hexangulenes, annulenes, and benzene. This is attributed to the large number of edge localized nonbonding molecular orbitals (NBMOs) that sequestered π -charge making it unavailable for bonding.

Original languageEnglish
Article number044708
JournalJournal of Chemical Physics
Volume133
Issue number4
DOIs
Publication statusPublished - 2010 Jul 28

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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