Ab initio Study of Neutral and Charged SinNap(+) (n ≤ 6, p ≤ 2) Clusters | Zendy

C. Sporea | Zendy; Franck Rabilloud | Zendy; A. Allouche | Zendy; M. Aubert Frécon | Zendy

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Ab initio Study of Neutral and Charged Si_nNa_p⁽⁺⁾ (n ≤ 6, p ≤ 2) Clusters

Author(s) -

C. Sporea,

Franck Rabilloud,

A. Allouche,

M. Aubert Frécon

Publication year - 2005

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/jp055014b

Subject(s) - ab initio , cluster (spacecraft) , atomic physics , dipole , ab initio quantum chemistry methods , chemistry , density functional theory , electronic structure , adiabatic process , ionization energy , silicon , ionization , molecular physics , crystallography , ion , physics , computational chemistry , molecule , thermodynamics , organic chemistry , computer science , programming language

Ab initio calculations in the framework of the density functional theory, with B3LYP functional, are performed to study the lowest-energy isomers of silicon sodium clusters Si(n)Na(p)(+) (n <or= 6, p <or= 2). The stability and the structural and electronic properties of neutral and positively charged systems are examined. The structure of Si(n)Na(p) keeps the frame of the corresponding Si(n) cluster unchanged, and the electronic structure of Si(n)Na(p) is similar to that of the corresponding negative system Si(n)(p-). Adsorption energies, vertical and adiabatic ionization potentials, electric dipole moments, and static dipolar polarizabilities are calculated for each considered isomer.

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