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Title: Singly and doubly lithium doped silicon clusters: Geometrical and electronic structures and ionization energies
Authors: Tam, Nguyen Minh
Ngan, Vu Thi
de Haeck, Jorg
Bhattacharyya, Soumen
Thuy Le, Hai
Janssens, Ewald
Lievens, Peter
Nguyen, Minh # ×
Issue Date: Jan-2012
Publisher: American Institute of Physics
Series Title: Journal of Chemical Physics vol:136 issue:2
Article number: 024301
Abstract: The geometric structures of neutral and cationic Si(n)Li(m) (0∕+) clusters with n = 2-11 and m = 1, 2 are investigated using combined experimental and computational methods. The adiabatic ionization energy and vertical ionization energy (VIE) of Si(n)Li(m) clusters are determined using quantum chemical methods (B3LYP∕6-311+G(d), G3B3, and CCSD(T)∕aug-cc-pVxZ with x = D,T), whereas experimental values are derived from threshold photoionization experiments in the 4.68-6.24 eV range. Among the investigated cluster sizes, only Si(6)Li(2), Si(7)Li, Si(10)Li, and Si(11)Li have ionization thresholds below 6.24 eV and could be measured accurately. The ionization threshold and VIE obtained from the experimental photoionization efficiency curves agree well with the computed values. The growth mechanism of the lithium doped silicon clusters follows some simple rules: (1) neutral singly doped Si(n)Li clusters favor the Li atom addition on an edge or a face of the structure of the corresponding Si(n) (-) anion, while the cationic Si(n)Li(+) binds with one Si atom of the bare Si(n) cluster or adds on one of its edges, and (2) for doubly doped Si(n)Li(2) (0∕+) clusters, the neutrals have the shape of the Si(n) (+1) counterparts with an additional Li atom added on an edge or a face of it, while the cations have both Li atoms added on edges or faces of the Si(n) (-) clusters.
ISSN: 0021-9606
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Solid State Physics and Magnetism Section
Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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