Abstract

Carbyne is the long-sought linear allotrope of carbon. Despite many reports of solid carbyne, the evidence is unconvincing. A recent report of supposed carbyne shows gold clusters in transmission electron microscopy (TEM) images. In order to determine the effects of such clusters, we performed ab initio calculations of uncapped and capped linear carbon chains and their complexes with gold clusters. The results indicate that gold dramatically alters the electron densities of the C - C bonds. The resulting charge-stabilization of the carbon chains leads to pseudocarbynes. These findings are corroborated in calculations of the structures of crystals containing isolated carbon chains and those intercalated with gold clusters. Calculated Raman spectra of these pseudocarbynes with gold clusters are in better agreement with experiment than calculated spectra of isolated carbon chains. The current work opens the way toward the design and development of a new class of metal-intercalated carbon compounds.

Original languageEnglish (US)
Pages (from-to)1675-1681
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume7
Issue number9
DOIs
StatePublished - May 5 2016

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Gold
Carbon
gold
carbon
carbon compounds
stabilization
Carrier concentration
Raman scattering
Raman spectra
Stabilization
Metals
transmission electron microscopy
Transmission electron microscopy
Crystals
metals
crystals
barban
Experiments

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Pseudocarbynes : Charge-Stabilized Carbon Chains. / Pilarisetty, Tarakeshwar; Buseck, P R; Kroto, Harold W.

In: Journal of Physical Chemistry Letters, Vol. 7, No. 9, 05.05.2016, p. 1675-1681.

Research output: Contribution to journalArticle

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