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B 80 Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure

B 80 Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure

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Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon Stuffing Improves the Stability of Fullerenelike Boron Clusters Lithium-Decorated Borospherene B40: A Promising Hydrogen Storage Medium Dynamical behavior of Borospherene: A Nanobubble.A computational study of carbon dioxide adsorption on solid boron.No quenching of magnetic moment for the GenCo (n=1-13) clusters: first-principles calculations.Heteroborospherene clusters Nin ∈ B40 (n = 1-4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons Planar hexagonal B(36) as a potential basis for extended single-atom layer boron sheets.The topology of fullerenes.From boron cluster to two-dimensional boron sheet on Cu(111) surface: growth mechanism and hole formation New Ti-decorated B40 fullerene as a promising hydrogen storage material.B28: the smallest all-boron cage from an ab initio global search.Quantum theory of concerted electronic and nuclear fluxes associated with adiabatic intramolecular processes.Reversible ultrafast spin switching on Ni@B80 endohedral fullerene.A universal mechanism of the planar boron rotors B11-, B13+, B15+, and B19-: inner wheels rotating in pseudo-rotating outer bearings.Hollow Li20B60 Cage: Stability and Hydrogen Storage Comparative study on the spectral properties of boron clusters Bn(0/-1)(n = 38-40)Structures, stabilities and spectral properties of borospherene B44- and metalloborospherenes MB440/- (M = Li, Na, and K)Unfolding the fullerene: nanotubes, graphene and poly-elemental varieties by simulations.Boron based two-dimensional crystals: theoretical design, realization proposal and applications.Endohedral metalloborofullerenes M@B44 (M = Ca, Sr, Ba): a computational investigation.Scandium carbides/cyanides in the boron cage: computational prediction of X@B80 (X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN).Computational investigation on MB n (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38).Electronic transport properties of the first all-boron fullerene B40 and its metallofullerene Sr@B40.Electronic structures and electronic spectra of all-boron fullerene B40.Double-chain planar D2h B4H2, C2h B8H2, and C2h B12H2: conjugated aromatic borenes.Probing aromaticity of borozene through optical and dielectric response: a theoretical study Metastable exohedrally decorated Borospherene B40.From Two- to Three-Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties.Ferromagnetism and semiconducting of boron nanowires.A new hole density as a stability measure for boron fullerenes.Ribbon aromaticity in double-chain planar B(n)H2(2-) and Li2B(n)H2 nanoribbon clusters up to n = 22: lithiated boron dihydride analogues of polyenes.A combined photoelectron spectroscopy and ab initio study of the quasi-planar B24(-) cluster.Stabilizing a 22 karat nanogolden cage.Computational studies on non-covalent interactions of carbon and boron fullerenes with graphene.Three-chain B(6n+14) cages as possible precursors for the syntheses of boron fullerenes.Selecting boron fullerenes by cage-doping mechanisms.Boron Fullerenes: A First-Principles Study.A simple link between hydrocarbon and borohydride chemistries.

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B 80 Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure

http://www.wikidata.org/entity/Q27454595

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B 80 Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure

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B 80 Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure

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B 80 Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure

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B 80 Fullerene: An Ab Initio ...... lity, and Electronic Structure

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B 80 Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure

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B 80 Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure

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Arta Sadrzadeh

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Boris I. Yakobson

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Nevill Gonzalez Szwacki

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Generalized Gradient Approximation Made Simple

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

C60: Buckminsterfullerene

Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes.

Clusters: a bridge across the disciplines of physics and chemistry.

The planar-to-tubular structural transition in boron clusters from optical absorption.

Hydrocarbon analogues of boron clusters--planarity, aromaticity and antiaromaticity.

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