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Methods for calculating the desorption rate of an isolated molecule from a surface: Water on MgO(0 0 1)

✍ Scribed by H. Fox; M.J. Gillan; A.P. Horsfield


Book ID
108280584
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
269 KB
Volume
601
Category
Article
ISSN
0039-6028

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We present analysis of the molecular orbitals of an isolated water molecule physisorbed on the rutile TiO 2 (1 1 0) surface and MgO (1 0 0) surface. On the TiO 2 surface the 3a 1 and 1b 1 orbitals split due to the interactions with the surface atoms. This resembles the features of the experimental e