Ab initio depolarization in self-assembled molecular monolayers: Beyond conventional density-functional theory

M. Piacenza; S. DAgostino; E. Fabiano; F. Delia Sala

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Ab initio depolarization in self-assembled molecular monolayers: Beyond conventional density-functional theory

机译：自组装分子单分子层的从头算起去极化：超越传统的密度泛函理论

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We present an efficient ab initio atomic-orbital-based embedding scheme, which allows to describe depolarization effects in self-assembled organic monolayers (SAMs). The method includes periodic-boundary conditions, all multipole moments and local-field effects. Results for substituted oligophenyl SAM, in combination with conventional, hybrid and orbital-dependent density-functional theory (DFT) as well as coupled-cluster (CC) approach, are reported. We find that the accuracy of conventional DFT relies on error cancellation between the concurrent overestimation of dipole and polarizability, but it can yield quantitatively and sometimes even qualitatively wrong results. Hybrid and orbital-dependent functionals strongly improve the overall description and closely reproduce CC results.

机译：我们提出了一种有效的从头开始基于原子轨道的嵌入方案，该方案可以描述自组装有机单分子层（SAM）中的去极化效应。该方法包括周期边界条件，所有多极矩和局部场效应。报告了取代低聚苯并氨基苯甲酸与传统，杂化和轨道相关的密度泛函理论（DFT）以及偶联簇（CC）方法相结合的结果。我们发现常规DFT的准确性依赖于偶极子同时高估和极化率之间的误差消除，但是它可以定量地，有时甚至定性地产生错误的结果。混合动力和与轨道有关的功能极大地改善了整体描述，并密切再现了CC结果。

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来源
《Physical review》 |2009年第15期|153101.1-153101.4|共4页
作者
M. Piacenza; S. DAgostino; E. Fabiano; F. Delia Sala;
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作者单位

National Nanotechnology Laboratory of INFM-CNR, Distretto Tecnologico ISUFI, Via per Arnesano, I-73100 Lecce, Italy;

National Nanotechnology Laboratory of INFM-CNR, Distretto Tecnologico ISUFI, Via per Arnesano, I-73100 Lecce, Italy;

National Nanotechnology Laboratory of INFM-CNR, Distretto Tecnologico ISUFI, Via per Arnesano, I-73100 Lecce, Italy;

National Nanotechnology Laboratory of INFM-CNR, Distretto Tecnologico ISUFI, Via per Arnesano, I-73100 Lecce, Italy;

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关键词
polarization and depolarization;

机译：极化和去极化;

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Ab initio depolarization in self-assembled molecular monolayers: Beyond conventional density-functional theory

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