| 以第一原理研究二氧化钛纳米粒子热动力学性质(英文) |
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| 引用本文： | 翁盟雄,陈权,朱训鹏.以第一原理研究二氧化钛纳米粒子热动力学性质(英文)[J].催化学报,2009,30(5). |
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| 作者姓名： | 翁盟雄 陈权 朱训鹏 |
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| 作者单位： | 1. 中山大学机械与机电工程学系,奈米科技与科学中心,台湾高雄,80424
2. 美和技术学院信息管理学系,台湾屏东,902;成功大学工程科学系,台湾台南,701 |
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| 基金项目： | Supported by the Science Council of Taiwan,China (NSC96-2628-E-110-005-MYZ) and the Center of Theoretical Sciences |
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| 摘 要： | 利用第一原理分子动力学研究了二氧化钛纳米粒子(TiO2)n(n=1～6)的热动力性质.使用分子动力学(molecular dynamics)和火焰算法(FIRE algorithm)获得二氧化钛纳米粒子的最低能量结构,再利用密度泛函理论(density functional theory)进一步计算得到更精确的最低能量结构.研究得到二氧化钛纳米粒子的几何和结构的热力学效应.
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| 关 键 词： | 第一原理分子动力学 维也纳从头算模拟软件包 二氧化钛 纳米粒子 熔点 |
A First-Principle Study on Size-Dependent Thermodynamic Properties of Small TiO_2 Nanoclusters |
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| WENG Meng-Hsiung,CHEN Chuan,JU Shin-Pon.A First-Principle Study on Size-Dependent Thermodynamic Properties of Small TiO_2 Nanoclusters[J].Chinese Journal of Catalysis,2009,30(5). |
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| Authors: | WENG Meng-Hsiung CHEN Chuan JU Shin-Pon |
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| Institution: | WENG Meng-Hsiung1,CHEN Chuan2,3,JU Shin-Pon1,1Department of Mechanical , Electro-Mechanical Engineering,Center for Nanoscience , Nanotechnology,Sun Yat-Sen University,Kaohsiung 80424,Taiwan,China 2Department of Information Management,Meiho Institute of Technology,Pingtung 912,China 3Department of Engineering Science,Cheng Kung University,Tainan 701,China |
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| Abstract: | Thermodynamic properties of titanium dioxide(TiO2)n(n = 1-6) nanoparticles were studied by first-principle molecular dynamics(MD) simulation.The configurations for(TiO2)n(n = 1-6) nanoparticles with global minimum energies can be initially obtained by MD simulation combined with the fast inertial relaxation engine algorithm.These structures can be further refined by density functional theory simulation.The variation of internal energies and Lindemann criteria with the simulation temperature was used to indi... |
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| Keywords: | first-principle molecular dynamics Vienna ab initio simulation package titania nanoparticle melting point |
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