Theoretical studies of Na(H2O)19-21+ and K(H2O)19-21+ clusters: Explaining the absence of magic peak for Na(H2O)20+

Arshad Khan

doi:10.1016/j.cplett.2004.02.101

Theoretical studies of Na(H₂O)_19-21⁺ and K(H₂O)_19-21⁺ clusters: Explaining the absence of magic peak for Na(H₂O)₂₀⁺

Arshad Khan

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

The M(H₂O)_19-21⁺ clusters (M = Na or K in cavity) consisting of broken and distorted dodecahedral cages are studied by optimizing geometry at the B3LYP/6-311++G** level. The stabilization energy (relative to separated H₂O and M⁺) per monomer (SEP) exhibits a maximum for K(H₂O)₂₀⁺ and no such maximum for Na(H₂O)₂₀⁺ cluster. While K in dodecahedral cavity carries a +1 charge, Na remains as a neutral atom, and suggests that the electron affinity (EA) of Na⁺EA of (H ₂O)₂₀⁺ dodecahedral cageEA of K⁺. On the basis of above trends in the SEP values and the charge on the metal, one can explain the absence of a magic number peak for Na(H₂O) ₂₀⁺ and the presence of the magic peak for K(H ₂O)₂₀⁺ cluster.

Original language	English (US)
Pages (from-to)	342-347
Number of pages	6
Journal	Chemical Physics Letters
Volume	388
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2004.02.101
State	Published - Apr 21 2004

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2004.02.101

Cite this

@article{9277b95b394746c78825dfe01a7576a7,

title = "Theoretical studies of Na(H2O)19-21+ and K(H2O)19-21+ clusters: Explaining the absence of magic peak for Na(H2O)20+",

abstract = "The M(H2O)19-21+ clusters (M = Na or K in cavity) consisting of broken and distorted dodecahedral cages are studied by optimizing geometry at the B3LYP/6-311++G** level. The stabilization energy (relative to separated H2O and M+) per monomer (SEP) exhibits a maximum for K(H2O)20+ and no such maximum for Na(H2O)20+ cluster. While K in dodecahedral cavity carries a +1 charge, Na remains as a neutral atom, and suggests that the electron affinity (EA) of Na+EA of (H 2O)20+ dodecahedral cageEA of K+. On the basis of above trends in the SEP values and the charge on the metal, one can explain the absence of a magic number peak for Na(H2O) 20+ and the presence of the magic peak for K(H 2O)20+ cluster.",

author = "Arshad Khan",

year = "2004",

month = apr,

day = "21",

doi = "10.1016/j.cplett.2004.02.101",

language = "English (US)",

volume = "388",

pages = "342--347",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "4-6",

}

TY - JOUR

T1 - Theoretical studies of Na(H2O)19-21+ and K(H2O)19-21+ clusters

T2 - Explaining the absence of magic peak for Na(H2O)20+

AU - Khan, Arshad

PY - 2004/4/21

Y1 - 2004/4/21

N2 - The M(H2O)19-21+ clusters (M = Na or K in cavity) consisting of broken and distorted dodecahedral cages are studied by optimizing geometry at the B3LYP/6-311++G** level. The stabilization energy (relative to separated H2O and M+) per monomer (SEP) exhibits a maximum for K(H2O)20+ and no such maximum for Na(H2O)20+ cluster. While K in dodecahedral cavity carries a +1 charge, Na remains as a neutral atom, and suggests that the electron affinity (EA) of Na+EA of (H 2O)20+ dodecahedral cageEA of K+. On the basis of above trends in the SEP values and the charge on the metal, one can explain the absence of a magic number peak for Na(H2O) 20+ and the presence of the magic peak for K(H 2O)20+ cluster.

AB - The M(H2O)19-21+ clusters (M = Na or K in cavity) consisting of broken and distorted dodecahedral cages are studied by optimizing geometry at the B3LYP/6-311++G** level. The stabilization energy (relative to separated H2O and M+) per monomer (SEP) exhibits a maximum for K(H2O)20+ and no such maximum for Na(H2O)20+ cluster. While K in dodecahedral cavity carries a +1 charge, Na remains as a neutral atom, and suggests that the electron affinity (EA) of Na+EA of (H 2O)20+ dodecahedral cageEA of K+. On the basis of above trends in the SEP values and the charge on the metal, one can explain the absence of a magic number peak for Na(H2O) 20+ and the presence of the magic peak for K(H 2O)20+ cluster.

UR - https://www.scopus.com/pages/publications/1842738504

UR - https://www.scopus.com/inward/citedby.url?scp=1842738504&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2004.02.101

DO - 10.1016/j.cplett.2004.02.101

M3 - Article

AN - SCOPUS:1842738504

SN - 0009-2614

VL - 388

SP - 342

EP - 347

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Theoretical studies of Na(H₂O)_19-21⁺ and K(H₂O)_19-21⁺ clusters: Explaining the absence of magic peak for Na(H₂O)₂₀⁺

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this