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5. Structures and Properties of the Ultra-small TiO2and ZnO Nanoparticles

Structures and Properties of the Ultra-small TiO2and ZnO Nanoparticles

来源 :中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛 | 被引量 : 0次 | 上传用户：treesoft_ng

【摘 要】

：

Global minimum energy structures for(TiO2)n,n ≤ 384 [1],and(ZnO)n,n ≤ 168 [2],were determined theoretically by using a novel bottom-up evolutionary algorithm followed by a local geometry optimization

【作 者】

：

陈名扬 David A.Dixon 

【机 构】

：

北京计算科学研究中心,北京市海淀区西北旺东路10号院中关村软件园二期东区9号楼,100193 Th

【出 处】

：

中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛

【发表日期】

：

2017年10期

【关键词】

：

TiO2 ZnO clusters USNP surface energy density 

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论文部分内容阅读

　　Global minimum energy structures for(TiO2)n,n ≤ 384 [1],and(ZnO)n,n ≤ 168 [2],were determined theoretically by using a novel bottom-up evolutionary algorithm followed by a local geometry optimization at the density functional theory level.

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