Understanding the self-assembly of TCNQ on Cu(111): a combined study based on scanning tunnelling microscopy experiments and density functional theory simulations

Stradi Daniele; Borca Bogdana; Barja Sara; Garnica Manuela; Diaz Cristina; Rodriguez-Garcia Josefa M.; Alcami Manuel; Vazquez de Parga Amadeo L.; Miranda Rodolfo; Martin Fernando

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Understanding the self-assembly of TCNQ on Cu(111): a combined study based on scanning tunnelling microscopy experiments and density functional theory simulations

机译：了解TCNQ对Cu（111）的自组装：基于扫描隧道显微镜实验和密度泛函仿真的组合研究

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The structure of self-assembled monolayers of 7,7',8,8'-tetracyano-p-quinodimethane (TCNQ) adsorbed on Cu(111) has been studied using a combination of scanning tunnelling microscopy (STM) experiments and density functional theory (DFT) calculations. We show that the polymorphism of the self-assembled molecular layer can be controlled by tuning of the experimental conditions under which the deposition is carried out. When the Cu(111) substrate is held above room temperature (T-Cu(111) = 350 K) during deposition, a structure is formed in which the two molecules in the unit cell are oriented one perpendicular to the other. Conversely, when the substrate is held at room temperature during deposition and slightly annealed afterwards, a more complex structure with five molecules per unit cell is formed. DFT calculations complement the experimental results by revealing that the building blocks of the two superstructures are two mutually orthogonal adsorption configurations of the molecule. The relative stability between the two observed polymorphs is reproduced by models of the two superstructures based on these two adsorption configurations.

机译：使用扫描隧道显微镜（STM）实验和密度泛函理论的组合研究了吸附在Cu（111）上的7,7'，8,8'-四环酮-p-喹甲烷（TCNQ）的结构（DFT）计算。我们表明，可以通过调节进行沉积的实验条件来控制自组装分子层的多态性。当Cu（111）衬底在沉积期间保持在室温（T-Cu（111）= 350k）时，形成结构，其中单元电池中的两个分子垂直于另一个。相反，当在沉积期间基板在室温下保持并且之后略微退火时，形成每单位电池的五个分子的更复杂的结构。 DFT计算通过揭示两种上层建筑的构建块是分子的两个相互正交的吸附构型来补充实验结果。两种观察到的多晶型物之间的相对稳定性通过基于这两个吸附配置的两个上部结构的模型来再现。

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《RSC Advances》 |2016年第18期|共9页
作者
Stradi Daniele; Borca Bogdana; Barja Sara; Garnica Manuela; Diaz Cristina; Rodriguez-Garcia Josefa M.; Alcami Manuel; Vazquez de Parga Amadeo L.; Miranda Rodolfo; Martin Fernando;
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Inst Madrileno Estudios Avanzados Nanociencia IMD Madrid 28049 Spain;

Univ Autonoma Madrid Dept Fis Mat Condensada Cantoblanco E-28049 Madrid Spain;

Inst Madrileno Estudios Avanzados Nanociencia IMD Madrid 28049 Spain;

Inst Madrileno Estudios Avanzados Nanociencia IMD Madrid 28049 Spain;

Univ Autonoma Barcelona Dept Quim Modulo 13 Madrid 28049 Spain;

Univ Autonoma Madrid Dept Fis Mat Condensada Cantoblanco E-28049 Madrid Spain;

Inst Madrileno Estudios Avanzados Nanociencia IMD Madrid 28049 Spain;

Inst Madrileno Estudios Avanzados Nanociencia IMD Madrid 28049 Spain;

Inst Madrileno Estudios Avanzados Nanociencia IMD Madrid 28049 Spain;

Inst Madrileno Estudios Avanzados Nanociencia IMD Madrid 28049 Spain;

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正文语种 eng
中图分类化学;
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1. Understanding the self-assembly of TCNQ on Cu(111): a combined study based on scanning tunnelling microscopy experiments and density functional theory simulations [J] . Stradi Daniele, Borca Bogdana, Barja Sara, RSC Advances . 2016,第18期

机译：了解TCNQ对Cu（111）的自组装：基于扫描隧道显微镜实验和密度泛函仿真的组合研究
2. Adsorption of N2O on Cu(100): a combined scanning tunneling microscopy and density functional theory study [J] . Franke KJ, Fernandez-Torrente I, Pascual JI, Physical chemistry chemical physics: PCCP . 2008,第12期

机译：N2O在Cu（100）上的吸附：扫描隧道显微镜和密度泛函理论的组合研究
3. Strain-induced structure transformations on Si(111) and Ge(111) surfaces: A combined density-functional and scanning tunneling microscopy study [J] . Zhachuk R., Teys S., Coutinho J. The Journal of Chemical Physics . 2013,第22期

机译：Si（111）和Ge（111）表面上的应变诱导结构转变：密度泛函和扫描隧道显微镜的组合研究
4. Combined Ab Initio Total Energy Density Functional Calculations and Scanning Tunneling Microscopy Experiments of the #beta#Sic(001) c(4x2) Surface [C] . L. Douillard, F. Semond, V.Yu. Aristov, International conference on silicon carbide, III-nitrides and related materials;ICSCIII-N'97 . 1998

机译：＃beta＃Sic（001）c（4x2）表面的组合从头算总能量密度函数计算和扫描隧道显微镜实验
5. An experimental and theoretical study of furan decomposition on palladium(111) using scanning tunneling microscopy and density functional theory. [D] . Loui, Albert. 2005

机译：利用扫描隧道显微镜和密度泛函理论对呋喃在钯（111）上分解的实验和理论研究。
6. Terthiophene on Au(111): A scanning tunneling microscopy and spectroscopy study [O] . Berndt Koslowski, Anna Tschetschetkin, Norbert Maurer, 2015

机译：Au（111）上的对噻吩：扫描隧道显微镜和光谱学研究
7. Potassium-Induced Effect on the Structure and Chemical Activity of the CuxO/Cu(1 1 1) (x≤ 2) Surface: A Combined Scanning Tunneling Microscopy and Density Functional Theory Study [O] . Wei An, Fang Xu, Dario Stacchiola, 2015

机译：钾诱导对杂环/ Cu（111）（X≤2）表面的结构和化学活性的影响：组合扫描隧道显微镜和密度泛函理论研究

Understanding the self-assembly of TCNQ on Cu(111): a combined study based on scanning tunnelling microscopy experiments and density functional theory simulations

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