Theoretical investigation on the influence of temperature and crystallographic orientation on the breaking behavior of copper nanowire
文献情報
Yunhong Liu, Fenying Wang, Jianwei Zhao, Luyun Jiang, Manabu Kiguchi, Kei Murakoshi
In this paper, molecular dynamics simulations have been conducted to study the mechanical stretching of copper nanowires which will finally lead to the formation of suspended liner atomic chains. A total of 2700 samples have been investigated to achieve a comprehensive understanding of the influence of temperature and orientation on the formation of linear atomic chains. Our results prove that linear atomic chains do exist for [100], [111] and [110] crystallographic directions. Stretching along the [111] direction exhibits a higher probability in forming the two-atom contact than that along the [110] and [100] directions. However, for longer linear atomic chains, there emerges a reversed trend. In addition, increasing temperature may decrease the formation probability for stretching along [111] and [110] directions, but this influence is less obvious for that along the [100] direction.
関連文献
Syntheses of 3H-1,2,4-triazol-3-ones by copper-promoted oxidative N–N bond formation of amidines with isocyanates
Baihui Liang, Xiangya Cai, JingYu Liu, Jie Huang, Youzhi Chen, Haiyin Deng, Quanquan Zhou, Tianxiang Chen, Xiuwen Chen, Zhongzhi Zhu
DOI: 10.1039/D3QO01565C
Directing group-assisted selective C–H activation of six-membered N-heterocycles and benzo-fused N-heterocycles
Smruti Ranjan Mohanty, Namrata Prusty, Tanmayee Nanda, Pranav Shridhar Mahulkar, Ponneri C. Ravikumar
DOI: 10.1039/D3QO01396K
Facile access to thieno[2,3-b]thiophenes and poly-substituted thiophenes through divergent annulation of ketene 1,3-dithietanes
You Wu, Shuqi Wang, Bo Peng, Jie Cen
DOI: 10.1039/D3QO01941A
Synthesis of biologically important tetrahydroisoquinoline (THIQ) motifs using quantum dot photocatalyst and evaluation of their anti-bacterial activity
Jiteshkumar P. Deore, Mrinmoy De
DOI: 10.1039/D3OB01305G
Enantio- and diastereoselective conjugate addition of pyridyl alkyl ketones to enones by Cu(ii)-Lewis acid/Brønsted base catalysis
Soojin Kwak, Minhyeok Lee, Eunji Sim, Sarah Yunmi Lee
DOI: 10.1039/D3QO01707A
Polycyclic aromatic hydrocarbons containing antiaromatic chalcogenopyrano[3,2-b]-chalcogenopyrans
Weinan Chen, Yujie Xie, Jianping Xu, Jia-Wei Cai, Gang Zhou
DOI: 10.1039/D3QO01708G
Photoredox Ni-catalyzed decarboxylative arylation of oxamic acids for amide synthesis
Depeng Duan, Lu Song
DOI: 10.1039/D3QO01370G
こちらもおすすめ
H-Leu-Ser-Lys-Leu-OH trifluoroacetate saltに適用される法規ガイドラインは何ですか?
CAS番号162559-45-7のH-Leu-Ser-Lys-Leu-OH trifluoroacetate saltは、GHS( Chemicals Clas...
Trimethyltin Chlorideの物理化学的性質は何ですか?
CAS番号1066-45-1のトリメチルチリドは、白色結晶性粉末で、分子量は297.77です。この化合物は水にわずかに溶けますが、酢酸、エタノール、ジエチルエー...
ニコール酸化物水和物の主な用途は何ですか?
ニコール酸化物水和物は、主に金属分離、研磨剤、酸化剤、染料製造の原料として利用されます。また、電気化学製品、触媒、分析化学の分野でも広く使用されています。
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際の実験室安全事項は何ですか?
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際は、PPE(防護服、ゴーグル、マスク、手袋)を使用する必要があります。ドラフトチャンバ...
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは安全ですか?
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは一般的に安全とは言えません。取扱いには注意が必要で、直接的な皮膚接触や吸入は避けてください。
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯はどの業界で使用されていますか?
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯は医薬業界、ポリマー業界、センサー業界、半導体業界で使用されています。特に、光触媒や蛍光材料として利用されています...
2,3,5,6-四氯-4-ピリジンスチオールを取り扱う際の実験室安全事項は何ですか?
2,3,5,6-四氯-4-ピリジンスチオールは非常に毒性があり、皮膚や粘膜に刺激を与える可能性があります。取り扱う際には、ゴーグル、ゴム手袋、防塵マスクを着用し...
TG 4-155はどのように合成されますか?
TG 4-155は、2-(2-メチル-1H-インドン-1-イル)エチルアミドと3,4,5-トリメトキシフェノールを反応させ、選択性的に合成できます。一般的には、...
エチルヒドロキシキニリン-6-カルボキシ酸は適用される法規ガイドラインは何ですか?
エチルヒドロキシキニリン-6-カルボキシ酸のCAS番号1261631-01-9は、GHS分類の第2クラスの腐食物質(皮膚に強い腐食性)に分類されます。また、EU...
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.












![2-Bromo-7-chloro-4H-pyrrolo[2,3-b]pyrazine structure 2-Bromo-7-chloro-4H-pyrrolo[2,3-b]pyrazine structure](https://static.chemtradehub.com/structs/115/1150617-58-5-0b0a.webp)

