Dopamine Adsorption on TiO2 Anatase Surfaces

被引：50
作者：
Urdaneta, I. [1 ,2 ,3 ]
Keller, A. [3 ]
Atabek, O. [3 ]
Palma, J. L. [4 ]
Finkelstein-Shapiro, D. [4 ]
Tarakeshwar, P. [4 ]
Mujica, V. [4 ]
Calatayud, M. [1 ,2 ]
机构：
[1] Univ Paris 06, Univ Sorbonne, Lab Chim Theor, UMR 7616, F-75005 Paris, France
[2] Univ PM Curie, Lab Chim Theor, CNRS, UMR 7616, F-75005 Paris, France
[3] Univ Paris 11, CNRS, UMR8214, ISMO, F-91405 Orsay, France
[4] Arizona State Univ, Dept Chem & Biochem, Tempe, AZ 85287 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2014年 / 118卷 / 35期
基金：
美国国家科学基金会;
关键词：
ENHANCED RAMAN-SCATTERING; ELECTRONIC-STRUCTURE; CATECHOL; SERS; NANOPARTICLES; MOLECULES; DYNAMICS; TRANSITIONS; TIO2(101);
D O I：
10.1021/jp506156e
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 dopamine-TiO2 system shows a specific spectroscopic response, surface enhanced Raman scattering (SERS), whose mechanism is not fully understood. In this study, the goal is to reveal the key role of the molecule-nanoparticle interface in the electronic structure by means of ab initio modeling. The dopamine adsorption energy on anatase surfaces is computed and related to changes in the electronic structure. Two features are observed: the appearance of a state in the material band gap, and charge transfer between molecule and surface upon electronic excitation. The analysis of the energetics of the systems would point to a selective adsorption of dopamine on the (001) and (100) terminations, with much less affinity for the (101) plane.
引用
收藏
页码：20688 / 20693
页数：6
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