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Bonding patterns of [Ag 2 ‐alanine] 0,± hybrid complexes and the implementation of molecular logic gates
Author(s) -
Zhang C.G.,
Periyasamy G.,
Remacle F.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22786
Subject(s) - chemistry , hydrogen bond , cluster (spacecraft) , charge (physics) , dimer , density functional theory , covalent bond , conformational isomerism , crystallography , intermolecular force , chemical physics , molecule , computational chemistry , physics , organic chemistry , quantum mechanics , computer science , programming language
A structural and energetic computational analysis of various conformers of positive, neutral and negatively charged hybrid [Ag 2 ‐alanine] 0,± complexes is reported using density functional theory. We show that the overall charge on the hybrid complexes influence the silver coordination mode. The positively charged cluster forms stable conformers via chelate bonds between the carboxylic group and silver dimer while the neutral cluster exhibits covalent bonding between silver and the amine nitrogen. In negatively charged clusters, bonding occurs via a weaker Ag‐hydrogen bond. Unary and binary logic gates NOT, FAN‐OUT, AND, NAND, OR, XOR and NOR are designed using the dependence of bonding patterns on the overall charge state of the cluster. The outputs can be read using an IR readout protocol or electrostatic potential charge distributions. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010