Zhen Hua Li

TL;DR: By means of the rapid quenching (RQ) technique, fabricate RQ Ni with peculiar undercoordinated site (UCS) abundant and tensile-strained structural characteristics as mentioned in this paper.

Abstract: The interactions of phentylacetylene and $\mathrm{p}\mathrm{h}\mathrm{e}\mathrm{n}\mathrm{y}\mathrm{l}\mathrm{a}\mathrm{c}\mathrm{e}\mathrm{t}\mathrm{y}\mathrm{l}\mathrm{e}\mathrm{n}\mathrm{e}\ensuremath{-}\ensuremath{\alpha}{\ensuremath{-}d}_{1}$ with $\mathrm{Si}(100)\ensuremath{-}2\ifmmode\times\else\texttimes\fi{}1$ have been studied as a model system to mechanistically understand the adsorption of conjugated \ensuremath{\pi}-electron aromatic substitutions on $\mathrm{Si}(100)\ensuremath{-}2\ifmmode\times\else\texttimes\fi{}1.$ Vibrational signatures show that phenylacetylene covalently binds to the surface through a [2+2]-like cycloaddition pathway between the external $\mathrm{C}\ensuremath{\equiv}\mathrm{C}$ and $\mathrm{Si}=\mathrm{Si}$ dimer, forming styrene-like conjugation structure which was further supported by the chemical-shift of C $1s$ core level. These experimental results are consistent with the density-functional theory $[\mathrm{B}3\mathrm{LYP}/6\ensuremath{-}311//+\mathrm{G}(\mathrm{d})]$ calculations. The resulting styrene-like conjugation structures may possibly be employed as an intermediate for further organic syntheses and fabrication of molecular architecture for modification and functionalization of Si surfaces, or as a monomer for polymerization on Si surfaces.

TL;DR: In this paper, the reaction products between aluminum atoms and CO molecules in solid neon have been studied by matrix isolation infrared spectroscopy and quantum chemical calculations, and they have been shown to be stable with respect to temperature and humidity.

TL;DR: The simplest model, wherein one Pd atom is used as the FAD catalyst, is considered, and it is found that the performance of the double hybrid mPW2PLYP functional is the best, followed by the B3LYP, B3PW91, N12SX, M11, and B2 PLYP functionals.

TL;DR: In this paper, the iPr-substituted carbamate boryl ester 3a can function as an intramolecular FLP to activate H2, affording ammonium carbamatoborate salt 4a and formamide adduct 5a.