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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Theoretical investigation of the initial steps of the adsorption of N atoms on Si(100)-2x1

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Author(s):
Ueno, Leonardo T. ; Ornellas, Fernando R. [2]
Total Authors: 2
Document type: Journal article
Source: Surface Science; v. 490, n. 3, p. L637-L643, Sept. 2001.
Field of knowledge: Physical Sciences and Mathematics - Chemistry
Abstract

Structural, energetics, and mechanistics aspects of initial steps of the reaction of a N atom with Si(1 0 0)-2 x 1 modeled by the Si9H12 + N system are reported. Hybrid density functional B3LYP calculations predict a barrierless first step leading to an adsorbate where N is bound to one of the dimer Si. Two possible activated routes for internal rearrangements were found, with that leading to the incorporation of Si below the first layer predicted to be kinetically dominant (98%) under the experimental conditions. This structure and frequency calculations are consistent with the experimental finding of a planar NSi3 moeity and with the experimental SiN asymmetric stretching frequency of the NSi3 groups. (AU)