کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5423241 1507953 2010 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The structure and bonding of furan on Pd(111)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
The structure and bonding of furan on Pd(111)
چکیده انگلیسی
The structure and bonding of molecular furan, C4H4O, on Pd(111) has been investigated using density functional theory (DFT) calculations and the results compared with those of a recent experimental investigation using scanned-energy mode photoelectron diffraction (PhD). The DFT results confirm the orientation of the molecular plane to be essentially parallel to the surface and show a clear energetic preference for one of the two possible structures identified in the PhD study, namely that with the molecule centred over the hollow sites of the surface. Two slightly different geometries at the hollow sites are found to be essentially energetically equivalent; in both cases, one Pd surface atom bonds to two C atoms, while two other Pd atoms each bond to one C atom. These structures differ in that in one case the pair of C atoms bonding to a single Pd atom are both β-C (C atoms not bonded to O in the furan molecule), whereas in the second case this pair of C atoms comprises one β-C and one α-C (adjacent to the O atom in furan). In both structures the C-Pd bonding is accompanied by displacements of the H and O atoms away from the surface and out of the molecular plane and local C-Pd coordination consistent with a rehybridisation of the C bonding to sp3 character.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 604, Issues 11–12, 15 June 2010, Pages 920-925
نویسندگان
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