DFT Study on the Electronic and Structural Properties of ReO5-/0 Clusters

• 作者: CHEN Wen-Jie HUANG Xin LIU Wen-Bin ZHANG Xiao-Bin ZHANG Yong-Fan
• 来源期刊: 结构化学
• 学科: 工学
• 关键词: 光电子能谱 结构特性 DFT 集群 阴离子表面活性剂 密度泛函理论 最低能量结构 结构属性
• 年，卷（期）: 2012,（9）
• 页码范围: 1357-1364
• 页数: 8页
• 分类号: O484.1|TN911.72
• 语种: 英文

摘要

The electronic and structural properties of ReO5 and ReO5 clusters are investigated using density functional theory （DFT） calculations. The lowest energy structures for both the anionic and neutral clusters are determined, and the corresponding photoelectron spectrum is simulated. Our results show that ReO5 can be described as an unusual peroxo molecule, Re（O）3（η2-O2） , while ReO5 is found to be exhibiting the O2 o radical character. Molecular orbital analyses and spin density analyses are performed to elucidate the chemical bonding and the electronic and structural properties in these two rhenium oxide clusters.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	CHEN Wen-Jie		1	0	0.0	0.0
2	LIU Wen-Bin		1	0	0.0	0.0
3	ZHANG Xiao-Bin		1	0	0.0	0.0
4	ZHANG Yong-Fan		1	0	0.0	0.0
5	HUANG Xin		1	0	0.0	0.0