Hydrogen Chemisorption on Co(0001) Surface:A DFT Study

摘要：

　　In this work the total energy calculations on the atomic geometry and chemisorption properties of Co(0001)/H surface are performed by using the density-functional theory in the approach of the projector-augmented wave (PAW) method.For a clean Co(0001) surface the atomic relaxations of the top three Co(0001) layers are obtained.The adsorptions of atomic Hydrogen have been investigated in the surface periodicities of p(1 × 1),p(1 ×2),p(2×2),and ((√3) × (√3))R30° combined with hcp hollow and fcc hollow sites.For the cases studied in this work,the atomic hydrogen occupies fcc hollow site preferably drawn from the total energies.In these surface structures the perpendicular distances between the adsorbate and the first layer of substrate (DH-Co) range from 0.93 (A) to 0.99 (A).The calculations on the surface vibrational modes proved the frequencies of atomic hydrogen along substrate surface displayed strong dependence on the adsorption geometries.

关键词： Co(0001)/H surface Chemisorption Surface workfunction Surface vibrational mode

作者: Xue Fu Shang Ya Wei Wang Xiang Ming Tao Ming Qiu Tan

作者单位: Faculty of Science,Jiangsu University,Zhenjiang 212013,P.R.China Department of Physics,Zhejiang University,Hangzhou 310027,P.R.China

会议类型: 国际会议

会议名称: 2012 International Meeting on Opto-Electronics Engineering and Materials Research(OEMR2012)(2012光电工程与材料国际会议)

会议地点: 沈阳

会议语种:英文

页码: 48-55

在线出版日期: 2012-07-27（万方平台首次上网日期，不代表论文的发表时间）