Publication

Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems

Alfredo Pasquarello
2000
Journal Articles

Abstract

Using a first-principles density functional approach, we investigate the chemisorption mechanism for the interaction of spherosiloxane (H8Si8O12) clusters on Si(100). Our transition state studies reveal that the chemisorption pathway with the lowest activation barrier corresponds to attachment via Si-O bond cleavage across a surface dimer. Using the relaxed surface structure from this "cracked cluster" model, we calculate Si 2p core-level shifts, including core-hole relaxation effects, and show that the calculated values are in excellent agreement with the positions and intensities of all the experimentally observed core-level shifts. (C) 2000 American Institute of Physics. [S0003-6951(00)00526-X].

Official source

https://infoscience.epfl.ch/entities/publication/f709fe13-747d-409a-b4eb-b7947e80ef50

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Alfredo Pasquarello
2000
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/f709fe13-747d-409a-b4eb-b7947e80ef50

About this result

Related concepts (29)

Adsorption

Adsorption is the adhesion of atoms, ions or molecules from a gas, liquid or dissolved solid to a surface. This process creates a film of the adsorbate on the surface of the adsorbent. This process differs from absorption, in which a fluid (the absorbate) is dissolved by or permeates a liquid or solid (the absorbent). Adsorption is a surface phenomenon and the adsorbate does not penetrate through the surface and into the bulk of the adsorbent, while absorption involves transfer of the absorbate into the volume of the material, although adsorption does often precede absorption.

Metal–organic framework

Metal–organic frameworks (MOFs) are a class of compounds consisting of metal clusters (also known as SBUs) coordinated to organic ligands to form one-, two-, or three-dimensional structures. The organic ligands included are sometimes referred to as "struts" or "linkers", one example being 1,4-benzenedicarboxylic acid (BDC). More formally, a metal–organic framework is an organic-inorganic porous extended structure. An extended structure is a structure whose sub-units occur in a constant ratio and are arranged in a repeating pattern.

Chemisorption

Chemisorption is a kind of adsorption which involves a chemical reaction between the surface and the adsorbate. New chemical bonds are generated at the adsorbent surface. Examples include macroscopic phenomena that can be very obvious, like corrosion, and subtler effects associated with heterogeneous catalysis, where the catalyst and reactants are in different phases. The strong interaction between the adsorbate and the substrate surface creates new types of electronic bonds.

Related publications (2)

Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems

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Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

Nature, strength, and consequences of indirect adsorbate interactions on metals