First-principles study of the dissociative adsorption of NH3 on the Si(100) surface

被引:65
作者
Lee, SH [1 ]
Kang, MH [1 ]
机构
[1] Pohang Univ Sci & Technol, Dept Phys, Pohang 790784, South Korea
关键词
D O I
10.1103/PhysRevB.58.4903
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We have studied the energetics and bonding geometry of the ammonia adsorbed Si(100) surface by performing density-functional total-energy calculations within generalized gradient approximation. Ammonia molecules are found to adsorb on the down atoms of buckled Si dimers with an adsorption energy of 1.2 eV, but then exists a low-energy (of about 0.6 eV) activation pathway to the more stable dissociative chemisorption where NH2 (H) bonds to the down (up) Si atom. This energy diagram implies that the molecular physisorption may survive at sufficiently low temperature, but thermal activation at higher temperatures possibly carries the system into the dissociated state over the energy barrier. Especially, the calculated adsorption energy (of 2.0 eV) and bonding geometry for the dissociated state is in good agreement with the measurements in recent desorption and photoelectron diffraction experiments.
引用
收藏
页码:4903 / 4908
页数:6
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