Infrared detection of (H2O)20 isomers of exceptional stability: A drop-like and a face-sharing pentagonal prism cluster

Pradzynski, Christoph C.; Dierking, Christoph W.; Zurheide, Florian; Forck, Richard M.; Buck, Udo; Zeuch, Thomas; Xantheas, Sotiris S.

doi:10.1039/C4CP03642E

Infrared detection of (H₂O)₂₀ isomers of exceptional stability: A drop-like and a face-sharing pentagonal prism cluster

Journal Article · Mon Sep 01 04:00:00 EDT 2014 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C4CP03642E· OSTI ID:1166684

Pradzynski, Christoph C. ^[1]; Dierking, Christoph W. ^[1]; Zurheide, Florian ^[1]; Forck, Richard M. ^[1]; Buck, Udo ^[2]; Zeuch, Thomas ^[1]; Xantheas, Sotiris S. ^[3]

Univ. Gottingen, Gottingen (Germany)
Max-Planck-Institut fur Dynamik und Selbstorganisation, Gottingen (Germany)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Water clusters containing fully coordinated water molecules are model systems that mimic the local environment of the condensed phase. Present knowledge about the water cluster size regime in which the transition from the allsurface to the fully solvated water molecules occurs is mainly based on theoretical predictions in lieu of the absence of precisely size resolved experimental measurements. Here, we report size and isomer selective infrared (IR) spectra of (H₂O)₂₀ clusters tagged with a sodium atom by employing IR excitation modulated photoionization spectroscopy. The observed absorption patterns in the OH stretching ”fingerprint” region are consistent with the theoretically predicted spectra of two structurally distinct isomers: A drop-like cluster with a fully coordinated (interior) water and an edge-sharing pentagonal prism cluster in which all atoms are on the surface. The observed isomers show exceptional stability and are predicted to be nearly isoenergetic.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1166684

Report Number(s):: PNNL-SA--102598; KC0301020

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 48 Vol. 16; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (48)

Low-lying energy isomers and global minima of aqueous nanoclusters: Structures and spectroscopic features of the pentagonal dodecahedron (H ₂ O) ₂₀ and (H ₃ O) ⁺ (H ₂ O) ₂₀ Xantheas, Sotiris S. The Canadian Journal of Chemical Engineering, Vol. 90, Issue 4 https://doi.org/10.1002/cjce.21645	journal	February 2012
Global minima of water clusters (H2O)n, n≤21, described by an empirical potential Wales, David J.; Hodges, Matthew P. Chemical Physics Letters, Vol. 286, Issue 1-2 https://doi.org/10.1016/S0009-2614(98)00065-7	journal	April 1998
Cooperativity and hydrogen bonding network in water clusters Xantheas, Sotiris S. Chemical Physics, Vol. 258, Issue 2-3 https://doi.org/10.1016/S0301-0104(00)00189-0	journal	August 2000
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer Pérez, Cristóbal; Lobsiger, Simon; Seifert, Nathan A. Chemical Physics Letters, Vol. 571 https://doi.org/10.1016/j.cplett.2013.04.014	journal	May 2013
Sodium doped hydrogen bonded clusters: Solvated electrons and size selection Zeuch, Thomas; Buck, Udo Chemical Physics Letters, Vol. 579 https://doi.org/10.1016/j.cplett.2013.06.011	journal	July 2013
Coexistence of planar tetramer and cyclic octamer water clusters in a polymer: Synthesis, DFT study and magnetism Wu, Jian; Liu, Jian-Qiang Inorganica Chimica Acta, Vol. 402 https://doi.org/10.1016/j.ica.2013.03.011	journal	June 2013
Vibrational Spectroscopy of Microhydrated Conjugate Base Anions Asmis, Knut R.; Neumark, Daniel M. Accounts of Chemical Research, Vol. 45, Issue 1 https://doi.org/10.1021/ar2000748	journal	June 2011
Infrared Spectroscopy of Size-Selected Water and Methanol Clusters Buck, Udo; Huisken, Friedrich Chemical Reviews, Vol. 100, Issue 11 https://doi.org/10.1021/cr990054v	journal	November 2000
Low-Energy Networks of the T-Cage (H ₂ O) ₂₄ Cluster and Their Use in Constructing Periodic Unit Cells of the Structure I (sI) Hydrate Lattice Yoo, Soohaeng; Kirov, Mikhail V.; Xantheas, Sotiris S. Journal of the American Chemical Society, Vol. 131, Issue 22 https://doi.org/10.1021/ja9011222	journal	June 2009
Synthesis and Crystallographic Characterization of an Octameric Water Complex, (H ₂ O) ₈ Blanton, Wyndham B.; Gordon-Wylie, Scott W.; Clark, George R. Journal of the American Chemical Society, Vol. 121, Issue 14 https://doi.org/10.1021/ja982100z	journal	April 1999
The Vibrational Spectrum of the Neutral (H 2 O) 6 Precursor to the “Magic” (H 2 O) 6 - Cluster Anion by Argon-Mediated, Population-Modulated Electron Attachment Spectroscopy Diken, Eric G.; Robertson, William H.; Johnson, Mark A. The Journal of Physical Chemistry A, Vol. 108, Issue 1 https://doi.org/10.1021/jp0309973	journal	January 2004
Watching Hydrogen Bonds Break: A Transient Absorption Study of Water Steinel, Tobias; Asbury, John B.; Zheng, Junrong The Journal of Physical Chemistry A, Vol. 108, Issue 50 https://doi.org/10.1021/jp046711r	journal	December 2004
Spectral Signatures of Four-Coordinated Sites in Water Clusters: Infrared Spectroscopy of Phenol−(H ₂ O) _n (∼20 ≤ n ≤ ∼50) Hamashima, Toru; Mizuse, Kenta; Fujii, Asuka The Journal of Physical Chemistry A, Vol. 115, Issue 5 https://doi.org/10.1021/jp111586p	journal	February 2011
Water Tetramer, Pentamer, and Hexamer in Inert Matrices Ceponkus, J.; Uvdal, P.; Nelander, B. The Journal of Physical Chemistry A, Vol. 116, Issue 20 https://doi.org/10.1021/jp301521b	journal	May 2012
(H ₂ O) ₂₀ Water Clusters at Finite Temperatures Parkkinen, P.; Riikonen, S.; Halonen, L. The Journal of Physical Chemistry A, Vol. 117, Issue 39 https://doi.org/10.1021/jp4003092	journal	March 2013
Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring Furtado, Jonathan P.; Rahalkar, Anuja P.; Shanker, Sudhanshu The Journal of Physical Chemistry Letters, Vol. 3, Issue 16 https://doi.org/10.1021/jz300663u	journal	August 2012
A characterization of crystalline ice nanoclusters using transmission electron microscopy Delzeit, Lance; Blake, David Journal of Geophysical Research: Planets, Vol. 106, Issue E12 https://doi.org/10.1029/2000JE001288	journal	December 2001
Characterization of a cage form of the water hexamer Liu, K.; Brown, M. G.; Carter, C. Nature, Vol. 381, Issue 6582 https://doi.org/10.1038/381501a0	journal	June 1996
Size-dependent transition from all-surface to interior-molecule structures in pure neutral water clusters Hartke, Bernd Physical Chemistry Chemical Physics, Vol. 5, Issue 2 https://doi.org/10.1039/b209966g	journal	December 2002
Detection of the book isomer from the OH-stretch spectroscopy of size selected water hexamers Steinbach, C.; Andersson, P.; Melzer, M. Physical Chemistry Chemical Physics, Vol. 6, Issue 13 https://doi.org/10.1039/b400664j	journal	January 2004
Size resolved infrared spectroscopy of Na(CH3OH)n (n = 4–7) clusters in the OH stretching region: unravelling the interaction of methanol clusters with a sodium atom and the emergence of the solvated electron Forck, Richard M.; Pradzynski, Christoph C.; Wolff, Sabine Physical Chemistry Chemical Physics, Vol. 14, Issue 9 https://doi.org/10.1039/c2cp23301k	journal	January 2012
Structural diversity in sodium doped water trimers Forck, Richard M.; Dieterich, Johannes M.; Pradzynski, Christoph C. Physical Chemistry Chemical Physics, Vol. 14, Issue 25 https://doi.org/10.1039/c2cp41066d	journal	January 2012
The Raman spectrum of isolated water clusters Otto, Katharina E.; Xue, Zhifeng; Zielke, Philipp Physical Chemistry Chemical Physics, Vol. 16, Issue 21 https://doi.org/10.1039/c3cp54272f	journal	January 2014
A size resolved investigation of large water clusters Buck, Udo; Pradzynski, Christoph C.; Zeuch, Thomas Physical Chemistry Chemical Physics, Vol. 16, Issue 15 https://doi.org/10.1039/c3cp55185g	journal	January 2014
The formation of cyclic water complexes by sequential ring insertion: Experiment and theory Burnham, Christian J.; Xantheas, Sotiris S.; Miller, Mark A. The Journal of Chemical Physics, Vol. 117, Issue 3 https://doi.org/10.1063/1.1483259	journal	July 2002
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions Bernal, J. D.; Fowler, R. H. The Journal of Chemical Physics, Vol. 1, Issue 8 https://doi.org/10.1063/1.1749327	journal	August 1933
A Relation Between Internuclear Distances and Bond Force Constants Badger, Richard M. The Journal of Chemical Physics, Vol. 2, Issue 3 https://doi.org/10.1063/1.1749433	journal	March 1934
High-level ab initio calculations for the four low-lying families of minima of (H[sub 2]O)[sub 20]. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials Fanourgakis, George S.; Aprà, Edoardo; Xantheas, Sotiris S. The Journal of Chemical Physics, Vol. 121, Issue 6 https://doi.org/10.1063/1.1767519	journal	January 2004
The spectroscopic signature of the “all-surface” to “internally solvated” structural transition in water clusters in the n=17–21 size regime Lagutschenkov, Anita; Fanourgakis, George S.; Niedner-Schatteburg, Gereon The Journal of Chemical Physics, Vol. 122, Issue 19 https://doi.org/10.1063/1.1899583	journal	May 2005
Infrared spectra of water clusters in krypton and xenon matrices Hirabayashi, Shinichi; Yamada, Koichi M. T. The Journal of Chemical Physics, Vol. 122, Issue 24 https://doi.org/10.1063/1.1943948	journal	June 2005
Thermal effects on energetics and dynamics in water cluster anions (H ₂ O) _n ⁻ Young, Ryan M.; Yandell, Margaret A.; King, Sarah B. The Journal of Chemical Physics, Vol. 136, Issue 9 https://doi.org/10.1063/1.3689439	journal	March 2012
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Infrared spectroscopy of small size‐selected water clusters Huisken, Friedrich; Kaloudis, Michael; Kulcke, Axel The Journal of Chemical Physics, Vol. 104, Issue 1 https://doi.org/10.1063/1.470871	journal	January 1996
The water hexamer: Three-body interactions, structures, energetics, and OH-stretch spectroscopy at finite temperature Tainter, C. J.; Skinner, J. L. The Journal of Chemical Physics, Vol. 137, Issue 10 https://doi.org/10.1063/1.4746157	journal	September 2012
On the interactions between atmospheric radicals and cloud droplets: A molecular picture of the interface Shi, Q.; Belair, S. D.; Francisco, J. S. Proceedings of the National Academy of Sciences, Vol. 100, Issue 17 https://doi.org/10.1073/pnas.1733696100	journal	August 2003
Water structure of a hydrophobic protein at atomic resolution: Pentagon rings of water molecules in crystals of crambin Teeter, M. M. Proceedings of the National Academy of Sciences, Vol. 81, Issue 19 https://doi.org/10.1073/pnas.81.19.6014	journal	October 1984
Structure and Spectra of Three-Dimensional ( H 2 O ) n Clusters, n = 8 , 9 , 10 Buck, Udo; Ettischer, Ingo; Melzer, Mario Physical Review Letters, Vol. 80, Issue 12 https://doi.org/10.1103/PhysRevLett.80.2578	journal	March 1998
Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages Miyazaki, M. Science, Vol. 304, Issue 5674 https://doi.org/10.1126/science.1096037	journal	May 2004
Infrared Signature of Structures Associated with the H+(H2O)n (n = 6 to 27) Clusters Shin, J. -W. Science, Vol. 304, Issue 5674 https://doi.org/10.1126/science.1096466	journal	May 2004
Structure and Properties of Ice Bjerrum, N. Science, Vol. 115, Issue 2989 https://doi.org/10.1126/science.115.2989.385	journal	April 1952
Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy Perez, C.; Muckle, M. T.; Zaleski, D. P. Science, Vol. 336, Issue 6083 https://doi.org/10.1126/science.1220574	journal	May 2012
A Fully Size-Resolved Perspective on the Crystallization of Water Clusters Pradzynski, C. C.; Forck, R. M.; Zeuch, T. Science, Vol. 337, Issue 6101 https://doi.org/10.1126/science.1225468	journal	September 2012
Measurement of quantum tunneling between chiral isomers of the cyclic water trimer Pugliano, N.; Saykally, R. Science, Vol. 257, Issue 5078 https://doi.org/10.1126/science.1411509	journal	September 1992
Size-Specific Infrared Spectra of Benzene-(H2O)n Clusters (n = 1 through 7): Evidence for Noncyclic (H2O)n Structures Pribble, R. N.; Zwier, T. S. Science, Vol. 265, Issue 5168 https://doi.org/10.1126/science.265.5168.75	journal	July 1994
Quantifying Hydrogen Bond Cooperativity in Water: VRT Spectroscopy of the Water Tetramer Cruzan, J. D.; Braly, L. B.; Liu, K. Science, Vol. 271, Issue 5245 https://doi.org/10.1126/science.271.5245.59	journal	January 1996
Infrared Spectrum of a Molecular Ice Cube: The S4 and D2d Water Octamers in Benzene-(Water)8 Gruenloh, C. J. Science, Vol. 276, Issue 5319 https://doi.org/10.1126/science.276.5319.1678	journal	June 1997
Formation of Cyclic Water Hexamer in Liquid Helium: The Smallest Piece of Ice Nauta, K. Science, Vol. 287, Issue 5451 https://doi.org/10.1126/science.287.5451.293	journal	January 2000

Cited By (3)

One-dimensional water nanowires induced by electric fields Zhao, Wan; Huang, Haishen; Bi, Qingling Physical Chemistry Chemical Physics, Vol. 21, Issue 35 https://doi.org/10.1039/c9cp02788b	journal	January 2019
Atlas of putative minima and low-lying energy networks of water clusters n = 3–25 Rakshit, Avijit; Bandyopadhyay, Pradipta; Heindel, Joseph P. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5128378	journal	December 2019
The end of ice I Moberg, Daniel R.; Becker, Daniel; Dierking, Christoph W. Proceedings of the National Academy of Sciences, Vol. 116, Issue 49 https://doi.org/10.1073/pnas.1914254116	journal	November 2019

Similar Records

High-level ab-initio calculations for the four low-lying families of minima of (H2O)20: II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks

Journal Article · Thu Mar 31 23:00:00 EST 2005 · Journal of Chemical Physics · OSTI ID:15016895

Temperature effects on prevalent structures of hydrated Fe{sup +} complexes: Infrared spectroscopy and DFT calculations of Fe{sup +}(H{sub 2}O){sub n} (n = 3–8)

Journal Article · Sat Dec 06 23:00:00 EST 2014 · Journal of Chemical Physics · OSTI ID:22413269

Probing the Structural Evolution of the Hydrated Electron in Water Cluster Anions (H ₂ O) _n ^–, n ≤ 200, by Electronic Absorption Spectroscopy

Journal Article · Fri Oct 25 00:00:00 EDT 2019 · Journal of the American Chemical Society · OSTI ID:1591822

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY