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Theoretical study on the interaction of neutral and charged Ti n ( n = 1–7) clusters with one oxygen molecule
Author(s) -
Cao LuJie,
Ai HongQi,
Zheng LiMing,
Wang SuNa,
Zhou MeiJuan,
Liu JiFeng,
Zhang Chong
Publication year - 2011
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.22526
Subject(s) - molecule , chemistry , cluster (spacecraft) , atom (system on chip) , oxygen , oxygen atom , binding energy , atomic physics , crystallography , density functional theory , charge (physics) , computational chemistry , physics , organic chemistry , quantum mechanics , computer science , embedded system , programming language
The interactions between the neutral and charged (−2, −1, +1, and +2) Ti n ( n = 1–7) clusters and one O 2 molecule were investigated by density functional theory. The calculated results show that the oxygen molecule is dissociative on the neutral Ti n clusters. Geometrically, the two O atoms are distributed at the two sides across the neutral Ti n cluster for n = 1–4 and the oxygen atom favors the three‐fold hollow site for n = 5, 6, and 7. The binding energy per atom ( E b ) and energy gap ( E gap ) show higher stability and lower chemical activity of the neutral Ti n O 2 ( n = 1–7) systems compared with the corresponding Ti n clusters. The adsorption energies ( E ad ) exhibit a continuously ascending tendency except for n = 4. The results of the addition of different charges (−2, −1, +1, and +2) on the most stable neutral Ti n O 2 ( n = 1–7) systems indicate that their geometries are usually perturbed. The stabilities of the neutral Ti n O 2 systems are enhanced by adding one negative charge. The strongest interaction of the charged Ti n clusters (−2, −1, +1, and +2) with O 2 molecule is found at charge +2. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011