Structural and electronic properties of NaTaO3 cubic nanowires
文献情報
Guilherme Ribeiro Portugal, Jeverson Teodoro Arantes
Sodium tantalate nanostructures have been classified among the best materials to conduct photocatalytic reactions. Therefore, understanding the relationship between nanoscale surface phenomena and photocatalytic properties is of fundamental importance. We performed Density Functional Theory calculations to investigate how chemically different facets may affect intrinsic properties of NaTaO3 cubic nanowires. Besides half-metallicity, the NaO-terminated wire relaxes structurally, presenting unoccupied down O 2p levels located above its valence band due to severely reduced coordination of its edges, which may allow it to be applied in spintronics systems. NaTaO-terminated wires have surface TaO4 units that, upon structural reconstruction, become more planar and introduce occupied Ta 5d levels below their conduction band. The emergence of such levels is also related to the overlap of Ta dz2 orbitals from adjacent NaTaO facets. Amongst other properties discussed herein, localized levels may be relevant for photocatalysis not only in terms of intrinsic bandgap engineering but also concerning the alignment with water redox potentials.
おすすめジャーナル

Angewandte Chemie International Edition

Green Chemistry

European Journal of Organic Chemistry

Journal of Enzyme inhibition and Medicinal Chemistry

Mini-Reviews in Medicinal Chemistry

Environmental Toxicology and Pharmacology

Lab on a Chip

Molecules

Current Pharmaceutical Biotechnology

Advanced Engineering Materials
関連文献
Ab initio calculations and kinetic modeling of thermal conversion of methyl chloride: implications for gasification of biomass
Morten Lund Rasmussen, Hamid Hashemi, Hao Wu, Peter Glarborg, Matteo Pelucchi, Tiziano Faravelli, Paul Marshall
DOI: 10.1039/C7CP07552A
Defects and impurities induced structural and electronic changes in pyrite CoS2: first principles studies
Shengwen Li, Yanning Zhang, Xiaobin Niu
DOI: 10.1039/C8CP00443A
Voltage and partial pressure dependent defect chemistry in (La,Sr)FeO3−δ thin films investigated by chemical capacitance measurements
Alexander Schmid, Ghislain M. Rupp, Jürgen Fleig
DOI: 10.1039/C7CP07845E
Vibrational spectroscopy of hydrogens in diamond: a quantum mechanical treatment
Francesco Silvio Gentile, Simone Salustro, Anna Maria Ferrari, Philippe D'Arco, Roberto Dovesi
DOI: 10.1039/C8CP00596F
Nanoscale thermal diffusion during the laser interference ablation using femto-, pico-, and nanosecond pulses in silicon
Mindaugas Gedvilas, Simonas Indrišiūnas, Evaldas Stankevičius, Algirdas Selskis, Gediminas Račiukaitis
DOI: 10.1039/C7CP08458G
Structure and dynamics of water at water–graphene and water–hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy
Tatsuhiko Ohto, Hirokazu Tada, Yuki Nagata
DOI: 10.1039/C8CP01351A
Full-dimensional quantum mechanics calculations for the spectroscopic characterization of the isomerization transition states of HOCO/DOCO systems
Dandan Ma, Haisheng Ren, Jianyi Ma
DOI: 10.1039/C7CP07673H
Phase behaviours of a cationic surfactant in deep eutectic solvents: from micelles to lyotropic liquid crystals
Qintang Li, Jiao Wang, Nana Lei, Minhao Yan, Xiao Chen
DOI: 10.1039/C8CP00001H
How changes in interfacial pH lead to new voltammetric features: the case of the electrochemical oxidation of hydrazine
Antony Cyril Arulrajan, Christophe Renault, Stanley C. S. Lai
DOI: 10.1039/C8CP01835A
Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice
Nadia Ben Amor, Mathias Rapacioli, Jennifer A. Noble, Joëlle Mascetti, Céline Toubin, Aude Simon
DOI: 10.1039/C8CP01175C
こちらもおすすめ
2-ヒドロキシ-5-ニトロベンジンブロモイドの代替品はありますか?
2-ヒドロキシ-5-ニトロベンジンブロモイドは特定の化学反応に適しているため、代替品は限られています。しかし、同様の構造を持つ2-ヒドロキシ-4-ニトロベンジン...
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドを取り扱う際の実験室安全事項は何ですか?
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドは有毒で、皮膚や粘膜に刺激を与える可能性があります。...
1,3プロパンジオール,2-[2-(2アミノ-6クロロ-9Hピリミジン-9-イル)エチル-1,1,2,2-D4]-2,3-ジアセタートの市場動向や研究トレンドはどうですか?
この化合物は、新規治療薬の開発に注目されています。市場では、その有効性と安全性が評価され、研究分野では、分子生物学と医薬化学の新たな発見が期待されています。
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide はどの業界で使用されていますか?
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide は主に医薬品開発やポ...
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸について、適用される法規ガイドラインは何ですか?
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸(CAS番号: 1256794-05-4)の使用には、GHS( Globally Harmonized S...
エチル4-(シクロ Pentagonyl)アミノ-2-メチル硫化基ピリミジン-5-カルボキシレートを取り扱う際の実験室安全事項は何ですか?
取り扱いには、耐薬品性の容器を使用し、通気性の良い場所で操作することを推奨します。漏れ時は、SDS(安全データシート)を参照して適切な措置を取ること。手洗いと洗...
(S)-3-ベンZYルピペリジン塩酸塩とは何ですか?
(S)-3-ベンZYルピペリジン塩酸塩は、CAS番号1258940-00-9で表される化合物です。これは、(S)-3-苯基哌啶的盐酸盐であり、主に医薬品の原料と...
3,5-二甲基金剛胺の主な用途は何ですか?
3,5-二甲基金剛胺は、主に医薬品の原料として使用され、また抗うつ薬や抗アルツハイマー薬の開発に利用されます。さらに、化粧品や食品添加物の製造でも重要な役割を果...
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステルの代替品はありますか?
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステル (CAS番号: 1398066-13-1) の代替品には、ビス(2-エチルヘキシル)フェノールカルボ...
掲載誌
Physical Chemistry Chemical Physics

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.




![Pyrazolo[1,5-a]pyridine-3-carbothioamide structure Pyrazolo[1,5-a]pyridine-3-carbothioamide structure](https://static.chemtradehub.com/structs/885/885275-44-5-aae0.webp)