2024-03-28T17:35:58Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/956822017-03-08T08:57:55Zcom_10261_89com_10261_3col_10261_342
DIGITAL.CSIC
author
Herrero, Carlos P.
author
Ramírez, Rafael
2014-04-21T13:01:40Z
2014-04-21T13:01:40Z
2013
Physical Chemistry Chemical Physics 15(39): 16676-16685 (2013)
http://hdl.handle.net/10261/95682
10.1039/C3CP52167B
Topological properties of crystalline ice structures are studied by considering ring statistics, coordination sequences, and topological density of different ice phases. The coordination sequences (number of sites at topological distance k from a reference site) have been obtained by direct enumeration until at least 40 coordination spheres for different ice polymorphs. This allows us to study the asymptotic behavior of the mean number of sites in the k-th shell, Mk, for high values of k: Mk ∼ ak2, a being a structure-dependent parameter. Small departures from a strict parabolic dependence have been studied by considering first and second differences of the series {Mk} for each structure. The parameter a ranges from 2.00 for ice VI to 4.27 for ice XII, and is used to define a topological density for these solid phases of water. Correlations between such topological density and the actual volume of ice phases are discussed. Ices Ih and Ic are found to depart from the general trend in this correlation due to the large void space in their structures. © 2013 The Owner Societies.
eng
openAccess
Topological characterization of crystalline ice structures from coordination sequences
artículo
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URL
https://digital.csic.es/bitstream/10261/95682/1/Topological%20characterization.pdf
File
MD5
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Topological characterization.pdf
URL
https://digital.csic.es/bitstream/10261/95682/5/Topological%20characterization.pdf.txt
File
MD5
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49339
text/plain
Topological characterization.pdf.txt
URL
https://digital.csic.es/bitstream/10261/95682/5/Topological%20characterization.pdf.txt
File
MD5
9d9b748c0ca382fcc649b71f3a6f2fec
49339
text/plain
Topological characterization.pdf.txt