首页> 外文OA文献 >Screening effects in a density functional theory based description of molecular junctions in the Coulomb blockade regime

【2h】

Screening effects in a density functional theory based description of molecular junctions in the Coulomb blockade regime

机译：基于密度泛函理论的筛选效应库仑封锁制度中的分子连接

代理获取

本网站仅为用户提供外文OA文献查询和代理获取服务，本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文，但由于OA文献来源多样且变更频繁，仍可能出现获取不到、文献不完整或与标题不符等情况，如果获取不到我们将提供退款服务。请知悉。

页面导航

摘要
著录项
相似文献
相关主题

摘要

We recently introduced a method based on density functional theory (DFT) andnon-equilibrium Green's function techniques (NEGF) for calculating the additionenergies of single molecule nano-junctions in the Coulomb blockade (CB) regime.Here we apply this approach to benzene molecules lying parallel and at variousdistances from two aluminum fcc (111) surfaces, and discuss the distancedependence in our calculations in terms of electrostatic screening effects. Theaddition energies near the surface are reduced by about a factor of two, whichis comparable to previously reported calculations employing a computationallyfar more demanding quasi-particle description.

机译：我们最近引入了一种基于密度泛函理论（DFT）和非平衡格林函数技术（NEGF）的方法来计算库仑封锁（CB）方案中单分子纳米结的加成能，此处将这种方法应用于苯分子与两个铝制fcc（111）表面平行且具有不同距离，并在静电屏蔽效果方面讨论了我们计算中的距离依赖性。表面附近的附加能量减少了大约两倍，这与先前报道的采用计算上要求更高的准粒子描述的计算结果相当。

著录项

作者
Stadler, R.; geskin, V.; Cornil, J.;
展开▼
作者单位

展开▼
年度 2008
总页数
原文格式 PDF
正文语种 {"code":"en","name":"English","id":9}
中图分类

相似文献

外文文献
中文文献
专利

1. Screening effects in a density functional theory based description of molecular junctions in the Coulomb blockade regime [J] . R. Stadler, V. Geskin, J. Cornil Physical review . 2009,第11期

机译：在库仑封锁机制中基于密度泛函理论的分子连接描述中的筛选效应
2. Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory [J] . R. Stadler, V. Geskin, J. Cornil Physical review . 2008,第11期

机译：基于密度泛函理论的库仑封锁体系中分子连接的理论描述
3. Density functional theory of the Seebeck coefficient in the Coulomb blockade regime [J] . Kaike Yang, Enrico Perfetto, Stefan Kurth, Physical Review. B, Condensed Matter . 2016,第8期

机译：库仑封锁制度中塞贝克系数的密度泛函理论
4. Pharmacophore Based Virtual Screening, Molecular Docking and Density Functional Theory Approaches to Discover the Potent Beta-Amyloid Precursor Protein (B-App) Inhibitor [C] . G. Shakila, C. Meganathan, N. Sundaraganesan, National Conference on Hierarchically Structured Materials . 2019

机译：基于Pharmacophore的虚拟筛选，分子对接和密度泛函理论方法，以发现有效的β-淀粉样蛋白前体蛋白（B-APP）抑制剂
5. Electrical and thermal transport in carbon nanotubes: Improved nanotube-based materials and thermoelectric power in the Coulomb blockade regime. [D] . Llaguno, Marc Caballes. 2004

机译：碳纳米管中的电和热传递：库仑阻滞体系中基于纳米管的材料和热电性能得到改善。
6. Computational investigation of potential inhibitors of novel coronavirus 2019through structure-based virtual screening molecular dynamics and density functionaltheory studies [O] . Shashank Shekhar Mishra, Shashi Ranjan, Chandra Shekhar Sharma, -1

机译：2019年新型冠状病毒潜在抑制剂的计算调查通过基于结构的虚拟筛选分子动力学和密度函数理论研究
7. Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory [O] . Stadler, R., Geskin, V., Cornil, J. 2008

机译：对库仑中分子结的理论描述基于密度泛函理论的封锁制度
8. Macroscopic quantum tunneling in Josephson tunnel junctions and Coulomb blockade in single small tunnel junctions. [R] . A. N. Cleland 1991

机译：约瑟夫森隧道结中的宏观量子隧穿和单个小隧道结中的库仑阻塞。

Screening effects in a density functional theory based description of molecular junctions in the Coulomb blockade regime

摘要

著录项

相似文献

相关主题

期刊订阅