کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419926 | 1395112 | 2016 | 29 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory
ترجمه فارسی عنوان
ساختار جذب و انرژی مولکول ها بر روی سطوح فلزی: آزمایش و نظریه برهم زدن
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental characterization and improvements in first-principles electronic structure methods, reliable databases of structures and energetics for large adsorbed molecules are largely amiss. In this review, we present such a database for a range of molecules adsorbed on metal single-crystal surfaces. The systems we analyze include noble-gas atoms, conjugated aromatic molecules, carbon nanostructures, and heteroaromatic compounds adsorbed on five different metal surfaces. The overall objective is to establish a diverse benchmark dataset that enables an assessment of current and future electronic structure methods, and motivates further experimental studies that provide ever more reliable data. Specifically, the benchmark structures and energetics from experiment are here compared with the recently developed van der Waals (vdW) inclusive density-functional theory (DFT) method, DFTÂ +Â vdWsurf. In comparison to 23 adsorption heights and 17 adsorption energies from experiment we find a mean average deviation of 0.06Â Ã
and 0.16Â eV, respectively. This confirms the DFTÂ +Â vdWsurf method as an accurate and efficient approach to treat HIOSs. A detailed discussion identifies remaining challenges to be addressed in future development of electronic structure methods, for which the here presented benchmark database may serve as an important reference.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Progress in Surface Science - Volume 91, Issue 2, May 2016, Pages 72-100
Journal: Progress in Surface Science - Volume 91, Issue 2, May 2016, Pages 72-100
نویسندگان
Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros, Wei Liu, Nicola Ferri, Karsten Reuter, Alexandre Tkatchenko,