Molecular adsorption on metal surfaces with van der Waals density functionals
文献类型：期刊论文
| 作者 | Li, G ; Tamblyn, I ; Cooper, VR ; Gao, HJ ; Neaton, JB |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2012 |
| 卷号 | 85期号:12 |
| 关键词 | TRANSPORT JUNCTIONS CONDUCTANCE PSEUDOPOTENTIALS ELECTRODES CIRCUITS LEVEL AU |
| ISSN号 | 1098-0121 |
| 通讯作者 | Li, G: Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale HFNL, Int Ctr Quantum Design Funct Mat ICQD, Hefei 230026, Anhui, Peoples R China. |
| 中文摘要 | The adsorption of 1,4-benzenediamine (BDA) on Au(111) and azobenzene on Ag(111) is investigated using density functional theory (DFT) with the nonlocal van der Waals density functional (vdW-DF) and the semilocal Perdew-Burke-Ernzerhof functional. For BDA on Au(111), the inclusion of London dispersion interactions not only dramatically enhances the molecule-substrate binding, resulting in adsorption energies consistent with experimental results, but also significantly alters the BDA binding geometry. For azobenzene on Ag(111), vdW-DFs produce superior adsorption energies compared to those obtained with other dispersion-corrected DFT approaches. These results provide evidence for the applicability of the vdW-DF approach and serve as practical benchmarks for the investigation of molecules adsorbed on noble-metal surfaces. |
| 收录类别 | SCI |
| 资助信息 | US NSF [DMR-0906025]; NSF of China [60921092, 11034006]; National "973" programs of China; Office of Science, Office of Basic Energy Sciences, of the US Department of Energy [DEAC02-05CH11231]; NSERC; US Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division |
| 语种 | 英语 |
| 公开日期 | 2013-09-18 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/42247]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li, G,Tamblyn, I,Cooper, VR,et al. Molecular adsorption on metal surfaces with van der Waals density functionals[J]. PHYSICAL REVIEW B,2012,85(12). |
| APA | Li, G,Tamblyn, I,Cooper, VR,Gao, HJ,&Neaton, JB.(2012).Molecular adsorption on metal surfaces with van der Waals density functionals.PHYSICAL REVIEW B,85(12). |
| MLA | Li, G,et al."Molecular adsorption on metal surfaces with van der Waals density functionals".PHYSICAL REVIEW B 85.12(2012). |
入库方式： OAI收割
来源：物理研究所
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