Are there any magic numbers for water nanodroplets, (H2O)n, in the range 36 ≤ n ≤ 50?

被引：9

作者：

Kazachenko, Sergey ^{[1
]}

Thakkar, Ajit J. ^{[1
]}

机构：

[1] Univ New Brunswick, Dept Chem, Fredericton, NB E3B 5A3, Canada

来源：

MOLECULAR PHYSICS | 2010年 / 108卷 / 17期

基金：

加拿大自然科学与工程研究理事会;

关键词：

clathrate-like structures; hydration shells; water clusters; global optimization; TIP4P potential; CLUSTERS (H2O)(N); GLOBAL MINIMA; GLYCOLIC ACID; GEOMETRY OPTIMIZATION; MOLECULAR CLUSTERS; HYDROGEN; ENERGY; STABILITY; SEARCH; LIQUID;

D O I：

10.1080/00268976.2010.496377

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Improved minima hopping followed by an evolutionary approach to optimization of hydrogen bond topologies is used to locate putative global minima of TIP4P water clusters, (H2O)(n), for 36 <= n <= 50. An analysis of the energies, hydrogen bond characteristics, and various other properties of the structures is presented. Clusters of 43, 46, and 48 water molecules appear to be significantly more stable than clusters of other similar sizes. The (H2O)(43) and (H2O)(48) clusters have a clathrate-like structure with a coiled water heptamer in a cage.

引用

页码：2187 / 2193

页数：7

共 30 条

[1] Polyhedral water clusters, II: correlations of connectivity parameters with electronic energy and hydrogen bond lengths [J].

Anick, DJ .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 587 :97-110

[2]

[Anonymous], 1974, Ice Physics

[3]

[Anonymous], 2001, An Introduction to Genetic Algorithms. Complex Adaptive Systems

[4] CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures [J].

Bates, Desiree M. ;

Tschumper, Gregory S. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (15) :3555-3559

[5] A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions [J].

Bernal, JD ;

Fowler, RH .

JOURNAL OF CHEMICAL PHYSICS, 1933, 1 (08) :515-548

[6] Development of transferable interaction models for water.: IV.: A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface [J].

Burnham, CJ ;

Xantheas, SS .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (12) :5115-5124

[7]

Coley D.A., 2003, INTRO GENETIC ALGORI

[8] Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water [J].

Fanourgakis, George S. ;

Xantheas, Sotiris S. .

JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (07)

[9] The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited [J].

Fanourgakis, GS ;

Xantheas, SS .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (11) :4100-4106

[10]

Goldberg DE., 1989, GENETIC ALGORITHMS S, V13

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