| 镍修饰二氧化钛（100）表面的电子结构 |
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| 引用本文： | 陈书鸿,付川,潘杰,李廷真.镍修饰二氧化钛（100）表面的电子结构[J].重庆三峡学院学报,2010,26(3):120-123. |
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| 作者姓名： | 陈书鸿 付川 潘杰 李廷真 |
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| 作者单位： | 重庆三峡学院化学与环境工程学院,重庆万州,404100 |
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| 基金项目： | 重庆市教委科学基金，重庆三峡学院青年资助项目 |
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| 摘 要： | 采用基于密度泛函理论的平面波赝势方法计算了锐钛矿（100）表面及镍修饰的电子结构.首先对（100）清洁表面及镍修饰表面模型进行结构优化,然后计算了电子结构及吸附能.分析结果表明：表面原子有较明显的驰豫和键型变异;表面的电子结构与体相基本相同,没有出现表面态;（100）表面价带主要由O2p、Ti3d组成,导带主要由Ti3d组成.镍与表面氧原子之间存在较强的化学吸附;镍修饰后,形成了Schottky能垒,在禁带中出现了杂质能级.
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| 关 键 词： | 密度泛函理论 二氧化钛表面 电子结构 镍修饰 |
First-principle Calculation on the Electronic Structure of Ni Modified Anatase (100) Surface |
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| CHEN Shu-hong,FU Chuan,PAN Jie,LI Ting-zhen.First-principle Calculation on the Electronic Structure of Ni Modified Anatase (100) Surface[J].JOurnal of Chongqing Three Gorges University,2010,26(3):120-123. |
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| Authors: | CHEN Shu-hong FU Chuan PAN Jie LI Ting-zhen |
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| Institution: | CHEN Shu-hong FU Chuan PAN Jie LI Ting-zhen(School of Chemistry , Environmental Engineering,Chongqing Three Gorges University,Wanzhou,Chongqing,404100,China) |
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| Abstract: | Using the plane-wave pseudopotential method based on the Density Functional Theory,the electronic structures of TiO2 anatase clean and Ni modified(100) surface are investigated by building slab modeling in this paper.The relaxed structure had been obtained via optimizing calculation for the slab modeling of anatase(100) surface.At the same time,based on the relaxed structure,the electronic structure and adsorption energy are calculated.The results show that an obvious bond type variation appears among surfa... |
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| Keywords: | density functional theory surface of anatase electronic structures Ni modified |
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