On the state of CH4 molecule in the octahedral void of C60 fullerite View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2011-06

AUTHORS

Yu. M. Shul’ga, A. F. Shestakov, V. M. Martynenko, S. A. Baskakov, N. Yu. Trifonov, E. M. Anokhin, A. V. Maksimychev

ABSTRACT

Methane-intercalated fullerite (CH4)0.56C60 was obtained by low-temperature precipitation from solution. Methane transition from the gas phase to the octahedral void of fullerite is accompanied by a bathochromic shift of normal vibrational frequencies (by 19 and 8 cm−1 for ν3 and ν4, respectively). The methane 13C signal in the proton decoupling 13C NMR spectrum is observed as a singlet at δ−0.42. According to quantum chemical calculations using density functional theory, location of methane in the octahedral void of fullerite (C60)6 leads to a decrease in the total energy of fullerite by 4 kcal mol−1. More... »

PAGES

1112-1117

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11172-011-0175-y

DOI

http://dx.doi.org/10.1007/s11172-011-0175-y

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1019228906


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