The chemisorption of NO on Si(1 1 1)-7 × 7 surface: a DFT study

• Published in: Chemical physics letters Vol. 375; no. 1; pp. 106 - 112
• Main Authors: Su, Zheng, Lu, Xin, Zhang, Qianer
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 25.06.2003; Elsevier Science
• Subjects: Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Physics; Solid surfaces and solid-solid interfaces; Surface structure and topography; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Inorganic adsorbate; Chemisorption; Relative energy; Bond angle; Theoretical study; Inorganic adsorbent; Bond lengths; Vibrational transition; Gas solid adsorption; Nitric oxide; Density functional method; Adsorption structure; Silicon
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/S0009-2614(03)00841-8

The adsorption of NO on the Si(1 1 1)-7 × 7 surface has been investigated by means of hybrid density functional (B3LYP) cluster model calculations. It is shown that both monomeric and dimeric adspecies can be formed upon NO adsorption. The monomeric adspecies adopt bent configurations with the N-end of the admolecule forming a covalent N–Si bond with a surface atom (adatom or restatom). Three dimeric adspecies have been found either adopting cis-N 2O 2 configuration or trans-N 2O 2 configurations with rather short NN bond length. These dimeric adspecies should be subject to further decomposition to eliminate N 2 or N 2O.