TY - JOUR
T1 - Wavy carbon
T2 - A new series of carbon structures explored by quantum chemical calculations
AU - Ohno, Koichi
AU - Satoh, Hiroko
AU - Iwamoto, Takeaki
AU - Tokoyama, Hiroaki
AU - Yamakado, Hideo
N1 - Funding Information:
H.S. was supported by a Grant-in-Aid for Challenging Exploratory Research (Grant No. 25540017 ) from the Japan Society for the Promotion of Science . H.S. and K.O. were supported by a grant from the Data Centric Science Research Commons Project of the Research Organization of Information and Systems (ROIS), Japan .
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015/10/16
Y1 - 2015/10/16
N2 - A new carbon family adopting wavy structures has been found by quantum chemical calculations. The key motif of this family is a condensed four-membered ring. Periodically wavy-carbon sheets (wavy-Cn sheets, n = 2, 6, and 8) as well as wavy-C36 tube were found to be very similar to the previously reported prism-Cn carbon tubes (n = 5, 6, and 8) in several respects, including the relative energies per one carbon atom with respect to graphene, CC bond lengths, and CCC bond angles. Because of very high relative energies with respect to graphene (206-253 kJ mol-1), the wavy-carbons may behave as energy reserving materials.
AB - A new carbon family adopting wavy structures has been found by quantum chemical calculations. The key motif of this family is a condensed four-membered ring. Periodically wavy-carbon sheets (wavy-Cn sheets, n = 2, 6, and 8) as well as wavy-C36 tube were found to be very similar to the previously reported prism-Cn carbon tubes (n = 5, 6, and 8) in several respects, including the relative energies per one carbon atom with respect to graphene, CC bond lengths, and CCC bond angles. Because of very high relative energies with respect to graphene (206-253 kJ mol-1), the wavy-carbons may behave as energy reserving materials.
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U2 - 10.1016/j.cplett.2015.09.026
DO - 10.1016/j.cplett.2015.09.026
M3 - Article
AN - SCOPUS:84942778136
SN - 0009-2614
VL - 639
SP - 178
EP - 182
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -