TY - JOUR
T1 - Theoretical study of clathrate hydrates with multiple occupation
AU - Inerbaev, Talgat M.
AU - Belosludov, Vladimir R.
AU - Belosludov, Rodion V.
AU - Sluiter, Marcel
AU - Kawazoe, Yoshiyuki
AU - Kudoh, Jun Ichi
N1 - Funding Information:
V.R.B. thankfully acknowledges the kind hospitality at the CNAS of the Tohoku University. We would like to thank the Information Science Group of the Institute for Materials Research, Tohoku University for their continuous support of the SR8000 supercomputing system. In Russia, this work also supported by Presidium of Siberian Branch of Russian Academy of Sciences (Grant No. 147).
PY - 2004/2
Y1 - 2004/2
N2 - In this work, the electronic, structural, dynamic and thermodynamic properties of structure II, H and tetragonal Ar clathrate hydrates have been calculated and the effect of multiple occupancy on their stability has been examined using first-principle and lattice dynamics calculations. The dynamic properties of these clathrates have been investigated depending on the number of guest molecules in a clathrate cage. It has been found that selected hydrate structures are dynamically stable. The calculated cell parameters are in agreement with experimental data. We also report the results of a systematic investigation of cage-like water structures using first-principle calculations. It has been observed that Ar clusters can be stabilized in different water cages and the stability is strongly dependent on the number of argon atoms inside the cages.
AB - In this work, the electronic, structural, dynamic and thermodynamic properties of structure II, H and tetragonal Ar clathrate hydrates have been calculated and the effect of multiple occupancy on their stability has been examined using first-principle and lattice dynamics calculations. The dynamic properties of these clathrates have been investigated depending on the number of guest molecules in a clathrate cage. It has been found that selected hydrate structures are dynamically stable. The calculated cell parameters are in agreement with experimental data. We also report the results of a systematic investigation of cage-like water structures using first-principle calculations. It has been observed that Ar clusters can be stabilized in different water cages and the stability is strongly dependent on the number of argon atoms inside the cages.
KW - Clathrate hydrate
KW - Equation of state
KW - First-principle calculations
KW - Lattice dynamics
KW - Phonon density of states
UR - http://www.scopus.com/inward/record.url?scp=3543116077&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=3543116077&partnerID=8YFLogxK
U2 - 10.1023/B:JIPH.0000016590.88107.ec
DO - 10.1023/B:JIPH.0000016590.88107.ec
M3 - Article
AN - SCOPUS:3543116077
SN - 1388-3127
VL - 48
SP - 55
EP - 60
JO - Journal of Inclusion Phenomena and Macrocyclic Chemistry
JF - Journal of Inclusion Phenomena and Macrocyclic Chemistry
IS - 1-2
ER -