Theoretical simulations on the structures and properties of some functional materials

摘要：

Functional materials are currently the main subjects of research interests. In particular, functional materials in the form of nanoparticle are of particular importance for applications in many fields as IT, communication, energy industry and environmental protection. Using first principles simulations implemented in Gaussian 03 package, we have studied the structures and properties of some functional materials, including carbon nanotubes, silver contact, gold clusters, nano-sized silica, and room temperature ionic liquids. In the talk that would be given in this conference, we will introduce our novel results on nano-sized silica, room temperature ionic liquids and boron-doped carbon nanotubes (B-CNTs) serving as a novel chemical sensor.

作者: Dongju Zhang Yongjun Liu Baiqing Li Chengbu Liu

作者单位: Institute of Theoretical Chemistry, Shandong University, Jinan 250100, China

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 980-980

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）