Computational characterisation of structure and metallicity in small neutral and singly-charged cadmium clusters

Literature Information

Publication Date 2019-05-21
DOI 10.1039/C9CP01814J
Impact Factor 3.676
Authors

Pablo Álvarez-Zapatero, Andrés Aguado


View Original

Abstract

Putative global minimum structures for neutral CdN and singly charged CdN+ and CdN− clusters in the small size regime up to N = 21 atoms are reported. A global optimization approach based on the basin hopping method and a Gupta potential fitted to cluster properties is employed to generate a diverse databank of trial structures, which are then re-optimized at the density-functional level of theory. Novel, previously unreported, structures are found for many sizes. Our results successfully reproduce and interpret the size-dependent stabilities known from mass spectrometry, and strongly suggest that experiments aimed at determining the relative stabilities of neutral cadmium clusters are really measuring cation stabilities. We provide an in-depth analysis of electronic structure and use it to explain the gradual emergence of metallic-like behaviour as the cluster size increases.

Related Literature

Back cover

Cover

DOI: 10.1039/D0PY90163F

Suzuki–Miyaura catalyst-transfer polycondensation of triolborate-type fluorene monomer: toward rapid access to polyfluorene-containing block and graft copolymers from various macroinitiators

Saburo Kobayashi, Kaiyu Fujiwara, Takuya Yamamoto, Kenji Tajima, Yasunori Yamamoto, Takuya Isono, Toshifumi Satoh

2020-10-09 Paper

DOI: 10.1039/D0PY01127D

Semifluorinated, kinked polyarylenes via direct arylation polycondensation

Fabian Kempe, Felix Riehle, Hartmut Komber, Rukiya Matsidik, Michael Walter, Michael Sommer

2020-10-07 Paper

DOI: 10.1039/D0PY00973C

Organocatalytic ring-opening polymerization of cyclotrisiloxanes using silanols as initiators for the precise synthesis of asymmetric linear polysiloxanes

Keita Fuchise, Toshiaki Kobayashi, Kazuhiko Sato, Masayasu Igarashi

2020-11-17 Paper

DOI: 10.1039/D0PY01251C

Aminolysis induced functionalization of (RAFT) polymer-dithioester with thiols and disulfides

Andreas Hess, Bernhard V. K. J. Schmidt, Helmut Schlaad

2020-11-11 Paper

DOI: 10.1039/D0PY01365J

Norbornadiene homopolymerization and norbornene/norbornadiene/1-octene terpolymerization by ansa-fluorenylamidotitanium-based catalysts

Haobo Yuan, Ryo Tanaka, Yuushou Nakayama, Takeshi Shiono

2020-10-06 Paper

DOI: 10.1039/D0PY01180K

Self-polymerization of Meldrum's acid-amine compounds: an effective route to polyamides

Chien-Ho Huang, Ying-Ling Liu

2020-11-23 Paper

DOI: 10.1039/D0PY01341B

Predictive model of polymer reaction kinetics and coagulation behavior in seeded emulsion co- and ter-polymerizations

Luca Banetta, Giuseppe Storti, George Hoggard, Gareth Simpson

2020-09-21 Paper

DOI: 10.1039/D0PY01138J

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.