Density functional theory study on the reaction mechanisms of bis(cyclopentadienyl)magnesium with hydrogenated and hydroxylated Si(100)-(2x1) surfaces

Hong-Liang Lu; Shi-Jin Ding; David Wei Zhang

doi:10.1021/jp904048d

Density functional theory study on the reaction mechanisms of bis(cyclopentadienyl)magnesium with hydrogenated and hydroxylated Si(100)-(2x1) surfaces

J Phys Chem A. 2009 Jul 30;113(30):8791-4. doi: 10.1021/jp904048d.

Authors

Hong-Liang Lu¹, Shi-Jin Ding, David Wei Zhang

Affiliation

¹ State Key Laboratory of ASIC and System, Department of Microelectronics, Fudan University, Shanghai 200433, People's Republic of China. honglianglu@fudan.edu.cn

PMID: 19572683
DOI: 10.1021/jp904048d

Abstract

The mechanisms for reaction between bis(cyclopentadienyl)magnesium and Si(100)-(2x1) surface are investigated with the aid of density functional theory calculations. The reactions on hydrogenated and hydroxylated Si surfaces are compared to understand the dominated initial reaction during atomic layer deposition of MgO on Si surface. The overall reaction energy and activation barrier are calculated for each reaction. It is found that the reaction of bis(cyclopentadienyl)magnesium with OH-terminated Si surface is both kinetically and thermodynamically more favorable than that with H-terminated Si surface.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Computer Simulation*
Hydrogenation
Hydroxylation
Models, Chemical*
Organometallic Compounds / chemistry*
Silicon / chemistry*
Surface Properties

Substances

Organometallic Compounds
bis(cyclopentadienyl)magnesium
Silicon