Adatom bond-induced geometric and electronic properties of passivated armchair graphene nanoribbons

文献信息

发布日期 2015-06-08
DOI 10.1039/C5CP02226F
影响因子 3.676
作者

Yu-Tsung Lin, Hsien-Ching Chung, Po-Hua Yang, Shih-Yang Lin, Ming-Fa Lin


查看原文

摘要

The geometric and electronic properties of passivated armchair graphene nanoribbons, enriched by strong chemical bonding between edge-carbons and various adatoms, are investigated by first-principle calculations. Adatom arrangements, bond lengths, charge distributions, and energy dispersions are dramatically changed by edge passivation. Elements with an atomic number of less than 20 are classified into three types depending on the optimal geometric structures: planar and non-planar structures, the latter of which are associated with specific arrangements and stacked configurations of adatoms. Especially, the nitrogen passivated nanoribbon is the most stable one with a heptagon–pentagon structure at the edges. The low-lying band structures are drastically varied, exhibiting non-monotonous energy dispersions and adatom-dominated bands. A relationship between energy gaps and ribbon widths no longer exists, and some adatoms further induce a semiconductor–metal transition. All the main characteristics are directly reflected in the density of states, revealing dip structures, plateaus, symmetric peaks, and square-root divergent asymmetric peaks.

相关文献

Cyclic voltammetry and chronoamperometry: mechanistic tools for organic electrosynthesis

Mohammad Rafiee, Dylan J. Abrams, Luana Cardinale, Zachary Goss, Shannon S. Stahl

2023-12-05 Tutorial Review

DOI: 10.1039/D2CS00706A

Chalcogen bonding catalysis

Govindasamy Sekar, Vysakh Venugopalan Nair, Jieping Zhu

2023-12-07 Tutorial Review

DOI: 10.1039/D3CS00503H

Single atom catalyst-mediated generation of reactive species in water treatment

Virender K. Sharma, Xingmao Ma

2023-10-19 Tutorial Review

DOI: 10.1039/D3CS00627A

Front cover

2024-01-22 Cover

DOI: 10.1039/D4CS90004A

Chemical technology principles for selective bioconjugation of proteins and antibodies

Preeti Chauhan, Ragendu V., Mohan Kumar, Rajib Molla, Surya Dev Mishra, Sneha Basa, Vishal Rai

2023-12-14 Review Article

DOI: 10.1039/D3CS00715D

Contents list

2023-11-13 Front/Back Matter

DOI: 10.1039/D3CS90090H

Inside front cover

2024-01-22 Cover

DOI: 10.1039/D4CS90005G

A CuICoII cryptate for the visible light-driven reduction of CO2

Julia Jökel, Esma Birsen Boydas, Joël Wellauer, Oliver S. Wenger, Michael Römelt

2023-10-27 Edge Article

DOI: 10.1039/D3SC02679E

Trialkylphosphonium oxoborates as C(sp3)–H oxyanion holes and their application in catalytic chemoselective acetalization

Vincent Ming-Yau Leung, Hong-Chai Fabio Wong, Chun-Man Pook, Ying-Lung Steve Tse, Ying-Yeung Yeung

2023-10-20 Edge Article

DOI: 10.1039/D3SC03081D

您可能还喜欢

化合物问答

什么是2-氨基戊烷(CAS号:63493-28-7)?

2-氨基戊烷,又名pentan-2-amine,是一种有机化合物,分子式为C5H11NH2。它是一种无色透明液体,有氨味。该化合物在工业和研究中有一定的应用。

63493-28-7pentan-2-amine
化合物问答

反式-4-[4-[[[5-[(3,4-二氟苯基)氨基]-1,3,4-恶二唑-2-基]羰基]氨基]苯基]环己烷乙酸(CAS号:892489-52-0)的物理化学性质是什么?

该化合物为白色固体,分子量为552.31 g/mol。它在水中溶解度较低,在有机溶剂如乙腈、乙酸乙酯中有较好的溶解性。该化合物具有较高的化学稳定性,对酸和碱具有...

892489-52-0Trans-4-[4-[[[5-[(3,...
化合物问答

如何处理含有Pyrotinib dimaleate(CAS号:1397922-61-0)的废料?

处理含有Pyrotinib dimaleate 的废料时,应遵循当地的法规要求。首先,收集废料并进行分类,确保没有与其他化学品混合。然后,采取适当的物理和化学处...

1397922-61-0(2E)-N-(4-{[3-Chloro...
化合物问答

在合成中是否有4-(5-5-乙基-1,2,4-噁二唑-3-基)苯甲酸乙酯(CAS号:1166756-79-1)的替代品?

在合成过程中,可以考虑使用其他结构类似的化合物作为替代品,例如苯甲酸酯类化合物,如2-乙基-5-甲基噁二唑基苯甲酸乙酯等。这些替代品可能具有相似的化学性质,但在...

1166756-79-1Ethyl 4-(5-ethyl-1,2...
化合物问答

如何处理含有1-((叔丁氧基羰基)氨基)环丁烷甲酸甲酯(CAS号:880166-10-9)的废料?

处理含有该化合物的废液时,应先确保其完全反应并转化为无害物质。对于未反应的化合物,建议采用中和处理后进行蒸馏回收,剩余物可使用化学氧化法或焚烧法进行无害化处理。...

880166-10-9Methyl 1-({[(2-methy...
化合物问答

2-({[3,5-二(三氟甲基)苯基]磺酰基}氨基)-4-(甲基硫代)丁酸甲酯(CAS号:175202-21-8)的市场或研究趋势如何?

目前该化合物主要应用于药物合成领域,尤其在开发新型抗癌药物方面具有潜在应用。随着制药行业的持续发展,对于高效、低毒的合成中间体需求增加,预计该化合物的研究和应用...

175202-21-8Methyl N-{[3,5-bis(t...
化合物问答

N,N-乙烯双(碘乙酰胺)(CAS号:7250-43-3)的物理化学性质是什么?

N,N-乙烯双(碘乙酰胺)是一种白色或类白色固体,易溶于乙醇、丙酮等有机溶剂,但在水中溶解度较低。该化合物具有较高的反应活性,可以与其他含有活性氢的化合物发生酰...

7250-43-3N,N'-1,2-Ethanediylb...
化合物问答

7-Fluoro-1H-spiro[furo[3,4-c]pyridine-3,4'-piperidine](CAS号:1283090-73-2)通常如何合成?

该化合物可以通过环合反应合成,首先合成吡啶和哌啶的衍生物,然后在合适的条件下进行环合反应得到目标化合物。常用的催化剂包括某些金属盐类,产率一般在70%-90%之...

1283090-73-27-Fluoro-1H-spiro[fu...
化合物问答

处理3-乙酰滇乌碱(CAS号:80787-51-5)时应注意哪些实验室安全事项?

在处理3-乙酰滇乌碱时,应穿戴适当的个人防护装备(PPE),如实验服、手套(丁腈手套或PVC手套)、护目镜和口罩。实验应在通风橱中进行,以减少吸入或皮肤接触的风...

80787-51-54-Methylaconitane-1,...
化合物问答

如何储存2-溴-5-硝基-4-羧酸(CAS号:1053655-82-5)?

2-溴-5-硝基-4-羧酸应存放在阴凉、干燥、通风良好的地方,远离火源和热源。避免与还原剂、碱性物质接触。储存容器应密封,防止吸湿。

1053655-82-52-Bromo-5-nitropyrid...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。