Structure and stability of aluminium doped lithiumclusters (LinAl0/+, n = 1–8): a case of the phenomenological shell model
文献情報
Truong Ba Tai, Pham Vu Nhat
Quantum chemical calculations are performed on the aluminium doped lithium clusters LinAl at both neutral and cationic states using the DFT/B3LYP and CCSD(T) methods in conjugation with the aug-cc-pVaZ (a = D,T,Q) basis sets. The global minima are located and the growth mechanism is established. The electronic structure, geometrical parameters and energetic properties, such as average binding energy Eb, second difference of energy Δ2E, adiabatic and vertical ionization energy, and dissociated enthalpy, are evaluated using the coupled-cluster CCSD(T) method, whose energies are extrapolated to the complete basis set limit (CBS). The high stability of Li5Al, Li7Al, Li6Al+ and Li8Al+ that have the “magic numbers” of valence electrons, can be understood using the phenomenological shell model.
おすすめジャーナル
関連文献
Metal-free synthesis of difluoro/trifluoromethyl carbinol-containing chromones via tandem cyclization of o-hydroxyaryl enaminones
Long-Hui Wu, Xia Liu, Zhao-Wen Liu, Zhi-Xi Chen, Xin-Lei Fu, Kai Yang
DOI: 10.1039/D3OB01582C
Molecular-iodine catalyzed selective construction of cyclopenta[b]indoles from indoles and acetone: a green gateway to indole-fused cycles
Bipul Sarma, Utpal Bora
DOI: 10.1039/D3OB01561K
The linkage-type and the exchange molecule affect the protein-labeling efficiency of iminoboronate probes
Antonie J. van der Zouwen, Aike Jeucken, Elske van der Pol, Gerben Boerema, Dirk J. Slotboom, Martin D. Witte
DOI: 10.1039/D3OB01269G
α/β-Stereo- and diastereoselective glycosylation with n-pentenyl glycoside donors, promoted by N-iodosuccinimide and catalyzed by chiral Brønsted acid
Mohammed Sadik N. K., Purushothaman C. Harikrishnan, Sasikumar Parameswaran
DOI: 10.1039/D3OB01633A
Introducing covalent warheads on spirocyclic sp2–sp3 fragments by innate C–H functionalization
Christophe Giorgiutti, Thomas Fessard, Quentin Lefebvre
DOI: 10.1039/D3OB01746J
Bispidine as a promising scaffold for designing molecular machines
Hanuman Singh, Akshay Chenna, Upanshu Gangwar, Souvik Dutta, Narayanan D. Kurur, Gaurav Goel, V. Haridas
DOI: 10.1039/D3OB01406A
Molecular clips with spatially proximal urea residues for efficient transmembrane co-transport of H+/Cl− ions
Nyaya Prakash Pradhan, Kavthekar Rupesh Namdev, Aasheesh Srivastava
DOI: 10.1039/D3OB01431B
One-step synthesis of Ling's tetrol and its conversion into A,D-di-allo-α-cyclodextrin derivatives
Waldemar Frederik Zorck, Martin Jæger Pedersen, Mikael Bols
DOI: 10.1039/D3OB01576A
Direct fluorescence labelling of NO inside plant cells
Priyotosh Ghosh, Shrabani Saha, Sunanda Mukherjee, Ansuman Chattopadhyay, Prithidipa Sahoo
DOI: 10.1039/D3OB01647A
こちらもおすすめ
6-苄基-6,7-二氢-5H-吡咯并3,4-b吡啶とは何ですか?
6-苄基-6,7-二氢-5H-吡咯并3,4-b吡啶は、CAS番号109966-30-5の化合物です。これは、6-ベンジル基を持つ6,7-二氢-5H-吡咯並みの化...
半硫酸奎宁单水水合物はどのように保存すればよいですか?
半硫酸奎宁单水水合物は、乾燥した涼しい場所に保管し、直射日光や湿気を避ける必要があります。保存温度は常温(15〜25℃)が適切で、湿度は40%以下を維持すること...
D-核糖-5-リン酸二ナトリウムとは何ですか?
D-核糖-5-リン酸二ナトリウムは、CAS番号18265-46-8を有する化合物で、D-核糖の5位付加部位にリン酸基が結合した化合物です。この化合物は、水溶性で...
3-乙酰基-4-羟基喹啉-2(1H)-酮はどのように合成されますか?
3-乙酰基-4-羟基喹啉-2(1H)-酮は、ハイドロキノンと酢酸アセトイルアミドのアミド化反応により合成されます。この反応は塩基触媒を用いて行われ、選択性は良好...
5-溴-4-甲基-1H-吲唑とは何ですか?
5-溴-4-甲基-1H-吲唑は、CAS番号1082041-34-6の化学物質で、化学式はC10H9BrNです。この化合物は淡黄色の結晶性粉末で、吸湿性があります...
3-(4メトキシフェニル)オキテナン-3カーボイル酸の代替品はありますか?
3-(4メトキシフェニル)オキテナン-3カーボイル酸の代替品は、その用途により異なりますが、例えば4-(メトキシフェニル)オキテナン-3カーボイル酸や、他のオキ...
3-イリドオキシピロロ[2,3-b]ピリジン-5-カルボキシlic酸は安全ですか?
3-イリドオキシピロロ[2,3-b]ピリジン-5-カルボキシlic酸は危険な化合物ではありませんが、適切な手袋や保護眼鏡の使用を推奨します。誤って摂取または接触...
3-氟-4- iodobenolを取り扱う際の実験室安全事項は何ですか?
3-氟-4- iodobenolは可燃性を有し、強力な反応性を持つため、取り扱いには注意が必要です。PPE(個人保護具)の着用、ドラフトチャンバーの使用、漏洩時...
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.














