Structural, electronic, and optical absorption properties of TiO2 nanotube adsorbed with Cun clusters

• Published in: Science China. Physics, mechanics & astronomy Vol. 57; no. 8; pp. 1519 - 1525
• Main Authors: Gao, YanLin, Li, XiuYan, Shi, XiaoFeng, Yang, Zhi, Xu, LiChun, Liu, RuiPing
• Format: Journal Article
• Language: English
• Published: Heidelberg Science China Press 01.08.2014; Springer Nature B.V
• Subjects: Absorption; Absorption spectra; Adsorption; Anatase; Astronomy; Classical and Continuum Physics; Clusters; Density functional theory; Mathematical analysis; Nanotubes; Observations and Techniques; Optical properties; Physics; Physics and Astronomy; Red shift; Titanium dioxide; 二氧化钛纳米管; 光吸收特性; 吸附能; 团簇; 密度泛函理论; 电子; 结构; 计算结果; cluster; Cu; TiO; nanotube; optical absorption property; electronic structure
• ISSN: 1674-7348; 1869-1927
• DOI: 10.1007/s11433-014-5503-4

The structural, electronic, and optical absorption properties of TiO2 nanotube （TiO2NT） with Cun clusters （n =1-4） adsorbed on its surface have been investigated based on density functional theory calculations. The TiO2NT is constructed by rolling up a （101） sheet of anatase TiO2 around the [ 1-01 ] direction; the ground states of Cun/TiOzNT systems are determined by analyzing the average adsorption energies. Calculation results show that odd-even oscillations occur for the average adsorption energy, the Cu-O bond length, and the amount of transferred electrons, with the increase in Cu. cluster size; and the Cun/TiO2NTs with odd n＇s demonstrate stronger interaction between the Cu. cluster and the TiO2NT. Also, the impurity states introduced by the Cun cluster to the band gap of TiOzNT cause an obvious redshift of the optical absorption spectrum toward the visible light region, especially for the even n cases.