resumo
Perovskite bismuth ferrite-BFO (111) membranes, as a potential sensitive electrochemical sensor, are investigated for the detection of amino acids by molecular dynamics (MD) and density functional theory (DFT) techniques. For the detection mechanism of the ferromagnetic phase BFO (111) membrane, the cation bridge model indicates that there is a electronic signal amplification (0.01-0.09 V), due to the enhancement of Fe3+-COO- triple degeneracy orbit (t(2g)). It is an excellent detection sensitivity for various AAs that can be used to distinguish the surface charges. However, the Fe-d(7/2) momentum changes its orientation from upward to downward, on the anti-ferromagnetic phase BFO (111) membrane. The empty d(0) orbital degenerates to the O down arrow orbital that weakens the Fe-O electron transfer rate, weakening the electronic signal (0.005-0.05 V). (C) 2015 Elsevier B.V. All rights reserved.
palavras-chave
BIFEO3 NANOPARTICLES; MULTIFERROIC BIFEO3; MAGNETIC-PROPERTIES; ROOM-TEMPERATURE; ADSORPTION; FILMS; 1ST-PRINCIPLES; TRANSITION; DYNAMICS; GLYCINE
categoria
Chemistry
autores
Bian, L; Xu, JB; Song, MX; Dong, FQ; Dong, HL; Shi, FN; Wang, L; Ren, W
nossos autores
Fa-Nian Shi
InvestigadorGrupos
agradecimentos
The authors acknowledge the financial supports by 973 Project (2014CB8460003), National Natural Science Foundation of China (41302029, 41130746 and 41302027), International Technology Cooperation Foundation of Autonomous Region (20136009), West Light Foundation of The Chinese Academy of Sciences (RCPY201206), Key Fund Project of Sichuan Provincial (13ZA0163 and 2012JYZ002) and Science and Technology Program of Urumqi (Y131020006).