Theoretical Study of the Surface Complex between TiO2 and TCNQ Showing Interfacial Charge-Transfer Transitions

被引：88

作者：

Jono, Ryota ^{[1
]}

Fujisawa, Jun-ichi ^{[2
]}

Segawa, Hiroshi ^{[2
]}

Yamashita, Koichi ^{[1
]}

机构：

[1] Univ Tokyo, Dept Chem Syst Engn, Sch Engn, Bunkyo Ku, Tokyo 1138656, Japan

[2] Univ Tokyo, Res Ctr Adv Sci & Technol, Meguro Ku, Tokyo 1538904, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2011年 / 2卷 / 10期

关键词：

ELECTRON-TRANSFER; ENERGIES; CATECHOL;

D O I：

10.1021/jz200390g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The surface complex of TiO2 nanoparticles and TCNQ was studied using density functional theory (DFT) calculations. The structure of the surface complex was optimized, showing an IR spectrum analogous to the experimental spectrum. From time-dependent DFT calculations based on this optimized structure, we demonstrated that the interfacial charge-transfer transitions from the HOMO of the surface-bound TCNQ molecule to the unoccupied levels of the TiO2 nanocluster occur in the visible to near-IR region.

引用

页码：1167 / 1170

页数：4

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