TY - JOUR
T1 - Prism-C2n carbon dimer, trimer, and nano-sheets
T2 - A quantum chemical study
AU - Ohno, Koichi
AU - Satoh, Hiroko
AU - Iwamoto, Takeaki
N1 - Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015
Y1 - 2015
N2 - Quantum chemical calculations have predicted the existence of a new carbon family with double-layered structures formed by arranging prism-C2n(n = 6, 8, and 12) units. Theoretical explorations of potential energy surfaces suggest the lowest barriers of the reaction channels to be ca. 30 kJ mol-1for a D2hprism-C16dimer and a D3 hprism-C24 trimer. Geometry optimizations under periodic boundary conditions yield some prism-C2nsheets composed of CC single bonds of ca. 0.15-0.16 nm. The relative energies per one atom with respect to graphene are 90-160 kJ mol-1. Van der Waals thickness is estimated to be ca. 0.5 nm.
AB - Quantum chemical calculations have predicted the existence of a new carbon family with double-layered structures formed by arranging prism-C2n(n = 6, 8, and 12) units. Theoretical explorations of potential energy surfaces suggest the lowest barriers of the reaction channels to be ca. 30 kJ mol-1for a D2hprism-C16dimer and a D3 hprism-C24 trimer. Geometry optimizations under periodic boundary conditions yield some prism-C2nsheets composed of CC single bonds of ca. 0.15-0.16 nm. The relative energies per one atom with respect to graphene are 90-160 kJ mol-1. Van der Waals thickness is estimated to be ca. 0.5 nm.
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U2 - 10.1016/j.cplett.2015.05.024
DO - 10.1016/j.cplett.2015.05.024
M3 - Article
AN - SCOPUS:84934992958
SN - 0009-2614
VL - 633
SP - 120
EP - 125
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1
ER -