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- W2145098769 abstract "First-principles calculations are performed to study the interaction of cluster Au(32) with small molecules, such as CO, H(2), and O(2). The cagelike Au(32)(I(h)) shows a higher chemical inertness than the amorphous Au(32)(C(1)) with respect to the interaction with small molecules CO, H(2), and O(2). H(2) can only be physically adsorbed on Au(32)(I(h)), while it can be dissociatively chemisorbed on Au(32)(C(1)). Although CO can be chemically adsorbed on Au(32)(I(h)) and Au(32)(C(1)) with one electron transferred from Au(32) to the antibonding pi* orbit of CO, it is bound more strongly on Au(32)(C(1)) than on Au(32)(I(h)). Spin polarized and spin nonpolarized calculations result almost identical ground state structures of Au(32)(I(h))-O(2) and Au(32)(C(1))-O(2), in which O(2) is dissociatively chemisorbed." @default.
- W2145098769 created "2016-06-24" @default.
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- W2145098769 date "2006-09-22" @default.
- W2145098769 modified "2023-10-13" @default.
- W2145098769 title "First-principles study of interaction of cluster Au32 with CO, H2, and O2" @default.
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- W2145098769 doi "https://doi.org/10.1063/1.2352749" @default.
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