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Significant nonlinear‐optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study
Author(s) -
Karamanis Panaghiotis,
Otero Nicolás,
Pouchan Claude,
Torres Juan José,
Tiznado William,
Avramopoulos Aggelos,
Papadopoulos Manthos G.
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23549
Subject(s) - hyperpolarizability , ab initio , excited state , lithium (medication) , electron affinity (data page) , cluster (spacecraft) , alkali metal , atomic physics , silicon , chemistry , electron , ab initio quantum chemistry methods , density functional theory , excitation , doping , materials science , computational chemistry , nonlinear optical , nonlinear system , optoelectronics , physics , molecule , medicine , organic chemistry , quantum mechanics , endocrinology , computer science , programming language
Starting from a hypothetical but fundamental charge/discharge sequence, the topic of nonlinear optical switching in atomic clusters built from silicon and alkali metals is opened up. The outcomes presented in this work, obtained with ab initio methods of exceptional predictive capabilities, offer strong evidences that sizable hyperpolarizability contrasts between neutral and charged alkali metal doped cluster forms might be simultaneously accomplished. The observed switching procedure involves redox polyatomic clusters formed by Si atoms. These centers function as electron acceptors at the ground state and as electron donors at the excited states facilitating low energy charge transfer transitions upon electronic excitation. © 2014 Wiley Periodicals, Inc.