Relaxation and electronic states of Au(100), (110) and (111) surfaces

✍ Scribed by Li Guan; Xu Li; Qiang Li; Jianxin Guo; Litao Jin; Qingxun Zhao; Baoting Liu

• Publisher: Elsevier Science
• Year: 2009
• Tongue: English
• Weight: 950 KB
• Volume: 149
• Category: Article
• ISSN: 0038-1098
• DOI: 10.1016/j.ssc.2009.05.046

✦ Synopsis

Using a first-principles method based on density functional theory, we investigate the surface relaxation and electronic states of Au(100), ( 110) and ( 111) surfaces. The calculated results show that the relaxations of the ( 100) and ( 110) surfaces of the metal are inward relaxations. However, the Au(111) surface shows an 'anomalous' outward relaxation, although several previous theoretical studies have predicted inward relaxations that are contrary to the experimental measurements. Electronic densities of states and the respective charge density distribution along the Z -axis of the relaxed surfaces are analyzed, and the origin of inward and outward relaxation is discussed in detail.