The vibrational structure of benzene adsorbed on Si(001)

Abstract

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Vibrational characterization of different benzene phases on flat and vicinal Si(100) surfaces

“…6,9,13,15,28,31 A similar butterfly structure has been found also for benzene adsorption on Ge͑100͒ and on a Ge monolayer on Si͑100͒. 33 This dominant benzene phase is related to the main feature in the thermal desorption spectrum of the saturated benzene monolayer on Si͑100͒.…”

“…The lowest energy was found for the TiB structure by recent ab initio calculations. 10,12,14 On the other hand first-principles DFT cluster calculations by Birkenheuer et al 32 and Staufer et al 9 found excellent agreement between experimental and theoretical vibrational spectra only for the 1,4-cyclohexadienelike adsorption complex. Recent work using DFT with periodic boundary conditions was able to reproduce the HREEL spectra including the correct relative intensities.…”

“…We will follow the notations introduced in Ref. 9, namely. Si d for silicon dimer atoms involved in bonding with benzene carbon atoms, C d for the sp 3 -hybridized carbon atoms bonded to the substrate, C for sp 2 -hybridized carbon atoms not bonded to silicon, and H and H d for hydrogen attached to sp 2 and sp 3 carbon, respectively.…”

“…For the vibrational mode assignment, we start from the assignment made by Staufer et al 9 for the butterfly adsorbate structure found for a saturated benzene layer on a vicinal Si͑100͒ surface. We will follow the notations introduced in Ref.…”

“…Among the various semiconductor surfaces, the Si͑100͒ surface is by far the most important one due to its central role in microelectronics. Therefore many studies have been dedicated to aspects of benzene adsorption on Si͑100͒ which concentrate on theoretical 2,4-15 and experimental aspects, e.g., temperature-programmable desorption ͑TPD͒ spectroscopy and low-energy electron diffraction ͑LEED͒, 6,[16][17][18] scanning tunneling microscopy ͑STM͒, 8,11,12,[19][20][21][22][23][24] UV and x-ray photoelectron spectroscopies or near edge x-ray absorption fine structure spectroscopy ͑NAXAFS͒, 6,17,[25][26][27][28][29] vibrational spectroscopies 9,16,20,25,30 such as infrared absorption spectroscopy and high-resolution electron energy loss spectroscopy ͑HREELS͒, or other techniques. 31 In the pioneering experimental work of Taguchi et al, 16 it was found that benzene undergoes a nondissociative molecular chemisorption on the reactive ͑2 ϫ 1͒-reconstructed Si͑100͒ surface.…”