Effects of single and double nickel doping on boron clusters: stabilization of tubular structures in BnNim, n = 2–22, m = 1, 2

Literature Information

Publication Date 2019-03-28
DOI 10.1039/C9CP00762H
Impact Factor 3.676
Authors

Long Van Duong, Hung Tan Pham, Minh Tho Nguyen, My Phuong Pham-Ho


View Original

Abstract

A systematic investigation on structure, relative stabilities, dissociation behavior and bonding of the singly and doubly Ni doped boron clusters BnNim with n = 2–22 and m = 1–2, was carried out using density functional theory (TPSSh functional) calculations. Calculated results indicate that for n < 14, BnNim structures are generally formed by capping Ni atom(s) on the edge or the surface of the pure boron Bn frameworks. From n = 14, the Ni dopants exert stronger effects in such a way that the most stable isomers BnNim adopt the shape of the related double ring tubular boron structures. With n ≥ 20, the Bn double ring appears to possess a large enough volume to entirely enclose the Ni2 dimer. The B14Ni and B22Ni2 turn out to be remarkable species with enhanced thermodynamic stability with larger average binding energies along with surprising geometric structures. Their higher thermodynamic stability can be understood in terms of the MO energy levels predicted by a hollow cylinder model, and other electronic properties. The (2 0 2)-orbital derived from the model of particle in a hollow cylinder appears to play a key role in the stabilization of the boron double ring.

Related Literature

Superheated high-temperature size-exclusion chromatography with chloroform as the mobile phase for π-conjugated polymers

Xianwen Lou, Joost L. J. van Dongen, Yasmine Braeken, Jeroen Brebels, Gijs W. P. van Pruissen, Weiwei Li, Martijn M. Wienk, René A. J. Janssen

2013-08-30 Paper

DOI: 10.1039/C3PY00933E

Fabrication of aggregation induced emission dye-based fluorescent organic nanoparticles via emulsion polymerization and their cell imaging applications

Xiqi Zhang, Bin Yang, Meiying Liu, Wanyun Liu, Yiwang Chen, Yen Wei

2013-08-20 Paper

DOI: 10.1039/C3PY00984J

Scalable synthesis and derivation of functional polyesters bearing ene and epoxide side chains

Yunfeng Yan, Daniel J. Siegwart

2013-11-13 Paper

DOI: 10.1039/C3PY01474F

Photo-induced cobalt-mediated radical polymerization of vinyl acetate

Xuelang Miao, Wei Zhu, Zhengbiao Zhang, Wei Zhang, Xiulin Zhu, Jian Zhu

2013-08-28 Paper

DOI: 10.1039/C3PY00913K

Synthesis of novel trithiocarbonate and allyl sulfide containing monomers

Christopher R. Fenoli

2013-08-14 Paper

DOI: 10.1039/C3PY00709J

Manganese(iii) acetylacetonate initiated RAFT polymerizations: an alternative and versatile RAFT initiator

Zhigui Zheng, Yuan Zhou, Zhengbiao Zhang, Xiulin Zhu

2013-07-31 Communication

DOI: 10.1039/C3PY00879G

Reversibly crosslinked thermo- and redox-responsive nanogels for controlled drug release

Christophe Detrembleur, Marie Hurtgen, Antoine Debuigne, Marie-Claire De Pauw-Gillet, Stéphane Mornet, Etienne Duguet, Christine Jérôme

2013-07-31 Paper

DOI: 10.1039/C3PY00839H

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.