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Titolo:
Structures of mercury clusters in a quantum-empirical hybrid model
Autore:
Hartke, B; Flad, HJ; Dolg, M;
Indirizzi:
Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany Univ Stuttgart Stuttgart Germany D-70569 hem, D-70569 Stuttgart, Germany Max Planck Inst Math Nat Wissensch, D-04103 Leipzig, Germany Max Planck Inst Math Nat Wissensch Leipzig Germany D-04103 pzig, Germany Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany Univ Bonn Bonn Germany D-53115 hys & Theoret Chem, D-53115 Bonn, Germany
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 23, volume: 3, anno: 2001,
pagine: 5121 - 5129
SICI:
1463-9076(2001)3:23<5121:SOMCIA>2.0.ZU;2-C
Fonte:
ISI
Lingua:
ENG
Soggetto:
GLOBAL GEOMETRY OPTIMIZATION; SIZED SILICON CLUSTERS; AB-INITIO; MOLECULAR-BEAM; TRANSITION; POTENTIALS; HG; SPECTROSCOPY; DEPENDENCE; ABSORPTION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
48
Recensione:
Indirizzi per estratti:
Indirizzo: Hartke, B Univ Stuttgart, Inst Theoret Chem, Pfaffenwaldring 55, D-70569 Stuttgart, Germany Univ Stuttgart Pfaffenwaldring 55 Stuttgart Germany D-70569 any
Citazione:
B. Hartke et al., "Structures of mercury clusters in a quantum-empirical hybrid model", PHYS CHEM P, 3(23), 2001, pp. 5121-5129

Abstract

Mercury clusters in the size range n = 7-14 are studied with global cluster geometry optimization on a Hg n potential energy surface provided by a recently proposed quantum mechanical-empirical hybrid method. Within this approach, structures usually associated with van-der-Waals character are foundto be unimportant for mercury clusters throughout this size range; also, there is no reason to associate "magic" character with n = 13. Instead, new structures based on tip-joined tetrahedra and capped trigonal prisms feature most prominently for n = 7 and n = 10, 11, respectively. Some correlations of these findings with experimental data are given.

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Documento generato il 30/03/20 alle ore 18:45:52