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论文类型：期刊论文

发表时间：2009-01-15

发表刊物：APPLIED SURFACE SCIENCE

收录刊物：SCIE、EI、Scopus

卷号：255

期号：7

页面范围：4232-4238

ISSN号：0169-4332

关键字：Ru surface; Nitrogen; Surface adsorption; Vibrational frequency; Adatom

摘要：We have studied the adsorption, vibration, and diffusion of N atoms on Ru(0001), (10 (1) over bar0), (1120) and (11 (2) over bar1) surfaces by means of the 5-parameter Morse potential (5-MP) of interaction between atomic nitrogen and a metal surface. The adsorption sites, adsorption geometry, binding energy and eigenvibration of atomic nitrogen on the different ruthenium surfaces are calculated. It is shown that atomic nitrogen always preferably occupies the high coordination sites on Ru surfaces. The 4-fold site is the preferable adsorption site for atomic nitrogen on both open Ru(11 (2) over bar0) and (11 (2) over bar1) surfaces while 3-fold site is the most stable adsorption site for atomic nitrogen on both Ru(0001) and (10 (1) over bar0) surfaces. Moreover, we find the lowest energy pathway of diffusion and diffusion barriers of atomic nitrogen on the surfaces. (C) 2008 Elsevier B.V. All rights reserved.