TY - JOUR
T1 - Pseudocarbynes
T2 - Charge-Stabilized Carbon Chains
AU - Pilarisetty, Tarakeshwar
AU - Buseck, P R
AU - Kroto, Harold W.
PY - 2016/5/5
Y1 - 2016/5/5
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpclett.6b00671
DO - 10.1021/acs.jpclett.6b00671
M3 - Article
AN - SCOPUS:84968902661
SN - 1948-7185
VL - 7
SP - 1675
EP - 1681
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 9
ER -