Lanthanide/actinide boride nanoclusters and nanomaterials based on boron frameworks consisting of conjoined Bn rings (n=7-9)

Article Chemistry, Physical

La@[La5&B30]0/-/2-: endohedral trihedral metallo-borospherenes with spherical aromaticity

Mei-Zhen Ao et al.

Summary: Transition metal doping induces significant changes in the structures and bonding of small boron clusters, and new structures and properties of lanthanum-doped boron clusters are predicted.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

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Article Chemistry, Physical

Borophene synthesis beyond the single-atomic-layer limit

Xiaolong Liu et al.

Summary: This study demonstrates the synthesis of a borophene bilayer structure beyond the single-atomic-layer limit, expanding the phase space for boron-based nanomaterials. The bilayer borophene exhibits distinct interfacial charge transfer doping and a heightened local work function exceeding 5 eV.

NATURE MATERIALS (2022)

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Article Chemistry, Multidisciplinary

A bottom-up approach from medium-sized bilayer boron nanoclusters to bilayer borophene nanomaterials

Qiao-Qiao Yan et al.

Summary: Inspired by experimental observations and theoretical predictions, this study reports a series of novel medium-sized bilayer boron nanoclusters. Through extensive calculations, these clusters are shown to be stabilized by interlayer B-B sigma bonds. The bonding analysis reveals the presence of three-dimensional aromaticity in these bilayer species. Additionally, the bilayer structures can further develop into newly reported bilayer borophenes, demonstrating a bottom-up approach towards two-dimensional nanomaterials.

NANOSCALE (2022)

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Article Biochemistry & Molecular Biology

Cage-like La4B24 and Core-Shell La4B290/+/- : perfect spherically aromatic tetrahedral metallo-borospherenes

Xiao-Qin Lu et al.

Summary: Novel tetrahedral La-doped borospherenes exhibit interesting structures and bonding patterns similar to carbon fullerenes, with La-B coordination bonding and spherically aromatic nature. Computational simulations of their spectra are utilized for spectral characterizations.

JOURNAL OF MOLECULAR MODELING (2021)

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Article Chemistry, Physical

Expanded Inverse-Sandwich Complexes of Lanthanum Borides: La2B10- and La2B11-

Zhi-Yu Jiang et al.

Summary: The study uses photoelectron spectroscopy and ab initio quantum chemical calculations to investigate La2B10- and La2B11- clusters, revealing that the global minimum structures of both clusters are based on an octa-boron ring. La2B10- consists of two chiral enantiomers, while La2B11- involves adding a B-3 unit in-plane to the B-8 ring in a second coordination shell. Bonding analyses show localized B-B bonds on the edge of the clusters and delocalized bonds in the expanded boron frameworks, indicating unique (d-p)delta bonding between La atoms and boron frameworks in forming inverse-sandwich complexes with monocyclic boron rings. The study confirms that the largest monocyclic boron ring for forming inverse-sandwich structures is B-9 and provides insights into the structural evolutions of larger lanthanide boride clusters.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

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Article Chemistry, Physical

B111, B112, B113, and B114: The most stable core-shell borospherenes with an icosahedral B12 core at the center exhibiting superatomic behaviors

Min Zhang et al.

Summary: A new type of borospherene species with a B-12 icosahedral core is proposed in this study, showing high stability in the size range between B-68 and B-130 and satisfying specific electron counting rules. These species exhibit superatomic behaviors and are predicted to be the thermodynamically most stable in their series.

NANO RESEARCH (2021)

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Article Chemistry, Multidisciplinary

Metal-centered monocyclic carbon wheel clusters with record coordination numbers in planar species

Xiao-Qin Lu et al.

Summary: This study identified new metal-centered monocyclic clusters with high coordination numbers and demonstrated their sigma + pi dually aromatic nature, enriching the chemical structures and bonding patterns of planar hypercoordinated complexes.

RSC ADVANCES (2021)

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Article Chemistry, Multidisciplinary

B48-: a bilayer boron cluster

Wei-Jia Chen et al.

Summary: This study reports the observation of a bilayer B-48(-) cluster using photoelectron spectroscopy and first-principles calculations, confirming its bilayer structure. The bilayer B-48(-) clusters are found to be highly stable with strong interlayer covalent bonding, revealing a new structural type for size-selected boron clusters.

NANOSCALE (2021)

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Article Multidisciplinary Sciences

Spherical trihedral metallo-borospherenes

Teng-Teng Chen et al.

NATURE COMMUNICATIONS (2020)

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Article Chemistry, Multidisciplinary

Donor-acceptor duality of the transition-metal-like B2 core in core-shell-like metallo-borospherenes La3&[B2@B17]- and La3&[B2@B18]-

Xiao-Yun Zhao et al.

RSC ADVANCES (2020)

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Article Chemistry, Multidisciplinary

Perfect cubic La-doped boron clusters La6&[La@B24]+/0 as the embryos of low-dimensional lanthanide boride nanomaterials

Xiao-Qin Lu et al.

RSC ADVANCES (2020)

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Review Chemistry, Multidisciplinary

Probing the structures and bonding of size-selected boron and doped-boron clusters

Tian Jian et al.

CHEMICAL SOCIETY REVIEWS (2019)

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Article Chemistry, Multidisciplinary

La3B14-: an inverse triple-decker lanthanide boron cluster

Teng-Teng Chen et al.

CHEMICAL COMMUNICATIONS (2019)

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Article Chemistry, Multidisciplinary

[La(ηx-Bx)La]- (x=7-9): a new class of inverse sandwich complexes

Teng-Teng Chen et al.

CHEMICAL SCIENCE (2019)

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Article Chemistry, Physical

Chemical bonding analysis of excited states using the adaptive natural density partitioning method

Nikolay V. Tkachenko et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

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Article Chemistry, Multidisciplinary

Predicting lanthanide boride inverse sandwich tubular molecular rotors with the smallest core-shell structure

Xiao-Qin Lu et al.

NANOSCALE (2019)

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Article Chemistry, Multidisciplinary

Planar B41- and B42- clusters with double-hexagonal vacancies

Hui Bai et al.

NANOSCALE (2019)

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Article Chemistry, Physical

Accelerating CALYPSO structure prediction by data-driven learning of a potential energy surface

Qunchao Tong et al.

FARADAY DISCUSSIONS (2018)

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Article Chemistry, Physical

Accelerating CALYPSO structure prediction by data-driven learning of a potential energy surface

Qunchao Tong et al.

FARADAY DISCUSSIONS (2018)

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Article Chemistry, Inorganic & Nuclear

Chemical Bonding of Crystalline LnB(6) (Ln = La-Lu) and Its Relationship with Ln(2)B(8) Gas-Phase Complexes

Wan-Lu Li et al.

INORGANIC CHEMISTRY (2018)

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Article Chemistry, Multidisciplinary

Observation of a metal-centered B2-Ta@B18- tubular molecular rotor and a perfect Ta@B20- boron drum with the record coordination number of twenty

Wan-Lu Li et al.

CHEMICAL COMMUNICATIONS (2017)

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Review Chemistry, Physical

Photoelectron spectroscopy of size-selected boron clusters: from planar structures to borophenes and borospherenes

Lai-Sheng Wang

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2016)

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Article Chemistry, Physical

Manganese-centered tubular boron cluster-MnB16-: A new class of transition-metal molecules

Tian Jian et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

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Article Multidisciplinary Sciences

Cobalt-centred boron molecular drums with the highest coordination number in the CoB16- cluster

Ivan A. Popov et al.

NATURE COMMUNICATIONS (2015)

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Article Chemistry, Multidisciplinary

Experimental and Theoretical Evidence of an Axially Chiral Borospherene

Qiang Chen et al.

ACS NANO (2015)

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Article Chemistry, Multidisciplinary

Hexagonal Bipyramidal [Ta2B6]-/0 Clusters: B6 Rings as Structural Motifs

Wei-Li Li et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

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Article Chemistry, Physical

Complexes between Planar Boron Clusters and Transition Metals: A Photoelectron Spectroscopy and Ab Initio Study of CoB12- and RhB12-

Ivan A. Popov et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

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Article Chemistry, Multidisciplinary

Observation of an all-boron fullerene

Hua-Jin Zhai et al.

NATURE CHEMISTRY (2014)

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Article Chemistry, Multidisciplinary

Timur R. Galeev et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)

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Article Chemistry, Physical

B80 and B101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals

Fengyu Li et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

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Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

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Article Chemistry, Multidisciplinary

Aromatic Metal-Centered Monocyclic Boron Rings: Co (c) B-8(-) and Ru (c) B-9(-)

Constantin Romanescu et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)

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Article Physics, Multidisciplinary

Stuffing improves the stability of fullerenelike boron clusters

Dasari L. V. K. Prasad et al.

PHYSICAL REVIEW LETTERS (2008)

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Article Chemistry, Physical

Electronic structure, bulk and magnetic properties of MB6 and MB12 borides

A. E. Baranovskiy et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2007)

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Article Chemistry, Physical

Visualization of through space NMR shieldings of aromatic and anti-aromatic molecules and a simple means to compare and estimate aromaticity

Erich Kleinpeter et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)

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Article Physics, Multidisciplinary

B80 fullerene:: An ab initio prediction of geometry, stability, and electronic structure

Nevill Gonzalez Szwacki et al.

PHYSICAL REVIEW LETTERS (2007)

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Article Chemistry, Physical

Quasirelativistic energy-consistent 5f-in-core pseudopotentials for trivalent actinide elements

Anna Moritz et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

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Article Chemistry, Multidisciplinary

Boron cluster cations: Transition from planar to cylindrical structures

Esther Oger et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)

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Article Computer Science, Interdisciplinary Applications

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

J VandeVondele et al.

COMPUTER PHYSICS COMMUNICATIONS (2005)

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Article Physics, Multidisciplinary

Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids

JM Tao et al.

PHYSICAL REVIEW LETTERS (2003)

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Lanthanide/actinide boride nanoclusters and nanomaterials based on boron frameworks consisting of conjoined Bn rings (n=7-9)

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