Al20+ does melt, albeit above the bulk melting temperature of aluminium
文献情報
Udbhav Ojha, Krista G. Steenbergen, Nicola Gaston
Employing first principles parallel tempering molecular dynamics in the microcanonical ensemble, we report the presence of a clear solid–liquid-like melting transition in Al20+ clusters, not found in experiments. The phase transition temperature obtained from the multiple histogram method is 993 K, 60 K above the melting point of aluminium. Root mean squared bond length fluctuation, the velocity auto-correlation function and the corresponding power spectrum further confirm the phase transition from a solid-like to liquid-like phase. Atoms-In-Molecules analysis shows a strong charge segregation between the internal and surface atoms, with negatively charged internal atoms and positive charge at the surface. Analysis of the calculated diffusion coefficients indicates different mobilities of the internal and surface atoms in the solid-like phase, and the differences between the environment of the internal atoms in these clusters with that of the bulk atoms suggest a physical picture for the origin of greater-than-bulk melting temperatures.
関連文献
Nonadiabatic Renner–Teller quantum dynamics of OH(X2Π) + H+ reactive collisions
Pablo Gamallo, Sinan Akpinar, Paolo Defazio, Carlo Petrongolo
DOI: 10.1039/C6CP07756K
The crucial role of Mn spiral spin order in stabilizing the Dy–Mn exchange striction in multiferroic DyMnO3
H. W. Wang, C. L. Li, S. L. Yuan, J. F. Wang, C. L. Lu, J.-M. Liu
DOI: 10.1039/C6CP06369A
Kinetics, mechanisms and ionic liquids in the uptake of n-butylamine onto low molecular weight dicarboxylic acids
Michelle C. Fairhurst, Michael J. Ezell, Carla Kidd, Pascale S. J. Lakey, Manabu Shiraiwa, Barbara J. Finlayson-Pitts
DOI: 10.1039/C6CP08663B
Intramolecular dehydration of biomass-derived sugar alcohols in high-temperature water
Natsumi Muramatsu, Naoki Mimura, Osamu Sato
DOI: 10.1039/C6CP06831F
Charge transport in organic donor–acceptor mixed-stack crystals: the role of nonlocal electron–phonon couplings
Lingyun Zhu, Hua Geng, Yuanping Yi, Zhixiang Wei
DOI: 10.1039/C6CP07417K
Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones
Ignacio Fdez. Galván, Daniel Roca-Sanjuán, Erick L. Bastos, Wilhelm J. Baader, Roland Lindh
DOI: 10.1039/C6CP08154A
Effects of the Hofmeister series of sodium salts on the solvent properties of water
L. A. Ferreira, V. N. Uversky, B. Y. Zaslavsky
DOI: 10.1039/C6CP08214A
Toward full simulation of the electrochemical oxygen reduction reaction on Pt using first-principles and kinetic calculations
Minoru Otani
DOI: 10.1039/C6CP08466D
Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides
Christel Gervais, Christian Brouder, Nicolas Trcera, Amélie Bordage, Cristina Coelho-Diogo, Pierre Florian, Aydar Rakhmatullin, Lorenzo Paulatto, Michele Lazzeri, Delphine Cabaret
DOI: 10.1039/C6CP08393E
こちらもおすすめ
2-ブロモ-9,9-ジフェニル-9H-フルオレンの主な用途は何ですか?
2-溴-9,9-二苯基芴は、医薬品、工業材料、有機合成の研究分野で応用されます。特に、レーザー材料や機能性ポリマーの合成に使用されることがあります。また、蛍光色...
四氯化铱の市場動向や研究トレンドはどうですか?
四氯化铱の市場は研究開発分野で注目されており、特にナノ技術や金属有機框架(MOFs)の分野での需要が増加傾向にあります。価格は安定しており、中国や韓国での生産が...
1-(4-溴-3-氟苯基)-2-氯乙酮を含む廃棄物はどのように処理すべきですか?
1-(4-溴-3-氟苯基)-2-氯乙酮 (CAS番号: 1260857-14-4) の廃棄物は専門的な廃棄処理が必要です。まず、廃棄物は密閉された容器に収集し、...
苦参酚Kとは何ですか?
苦参酚Kは、CAS番号101236-49-1を持つ化合物で、主に天然由来の生薬から抽出されます。この化合物は、抗炎症作用や抗癌作用を持つことが報告されています。
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物はどのように処理すべきですか?
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物は、まず安全なエント...
4-庚基-4’-联苯羧酸の市場動向や研究トレンドはどうですか?
4-庚基-4’-聯苯羧酸は、特殊化学品や合成化学の分野で用いられる化学物質ですが、市場動向としては、研究開発の進展とともに需要が増加しています。また、環境配慮型...
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物はどのように処理すべきですか?
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物は、適切な化学廃棄処理が必要です。通常、廃棄物は密閉容器に収集され、専門の廃棄処理業者に引...
4,4-二甲基-2-吡咯烷酮はどの業界で使用されていますか?
4,4-二甲基-2-吡咯烷酮は医薬、ポリマー、センサー、半導体などの業界で広く使用されています。特に溶媒としての性能が高く評価されています。
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.











![[4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure [4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure](https://static.chemtradehub.com/structs/588/588-36-3-fc73.webp)
![5-Acetyl-2,3-dihydrobenzo[b]furan structure 5-Acetyl-2,3-dihydrobenzo[b]furan structure](https://static.chemtradehub.com/structs/908/90843-31-5-eea4.webp)

