Journal ArticleDOI
Snub boron nanostructures: Chiral fullerenes, nanotubes and planar sheet
Rajendra R. Zope,Tunna Baruah +1 more
TLDR
In this paper, a new class of electronically stable boron nanostructures, viz., 60 n 2 Boron fullerene family, boroni nanotubes, and a planar B 60 BORON sheet, was proposed.About:
This article is published in Chemical Physics Letters.The article was published on 2011-01-07. It has received 71 citations till now. The article focuses on the topics: Crystal structure of boron-rich metal borides & Boron.read more
Citations
More filters
Journal ArticleDOI
Observation of an all-boron fullerene.
Hua-Jin Zhai,Ya-Fan Zhao,Wei-Li Li,Qiang Chen,Hui Bai,Han-Shi Hu,Zachary A. Piazza,Wen-Juan Tian,Hai-Gang Lu,Yan-Bo Wu,Yue-Wen Mu,Guangfeng Wei,Zhi-Pan Liu,Jun Li,Si-Dian Li,Lai-Sheng Wang +15 more
TL;DR: The observation of an all-boron fullerene-like cage cluster at B40(-) with an extremely low electron-binding energy is reported, by photoelectron spectroscopy, and theoretical calculations show that this arises from a cage structure with a large energy gap, but that a quasi-planar isomer of B40 (-) with two adjacent hexagonal holes is slightly more stable than the fullerenes structure.
Journal ArticleDOI
Graphene-analogous low-dimensional materials
Qing Tang,Zhen Zhou +1 more
TL;DR: In this paper, the authors summarize the recent progress on graphene-analogous low-dimensional materials (2D nanosheets and 1D nanoribbons) from both experimental and computational side, and emphasis is placed on structure, properties, preparation, and potential applications of graphene analogous materials as well as the comparison with graphene.
Journal ArticleDOI
Probing the Synthesis of Two‐Dimensional Boron by First‐Principles Computations
TL;DR: The feasibility of different synthetic methods for two-dimensional boron sheets was assessed using first-principles calculations, possibly paving the way towards its application in nanoelectronics.
Journal ArticleDOI
Photoelectron spectroscopy of size-selected boron clusters: from planar structures to borophenes and borospherenes
TL;DR: The first indirect experimental evidence that single-atom layer boron-sheets with hexagonal vacancies, dubbed "borophene" as discussed by the authors, are potentially viable was provided by the observation and characterisation of the first all-boron fullerenes.
Journal ArticleDOI
Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets: a DFT study
Chuangwei Liu,Chuangwei Liu,Qinye Li,Jie Zhang,Yonggang Jin,Douglas R. MacFarlane,Chenghua Sun,Chenghua Sun +7 more
TL;DR: In this article, transition-metal (TM) atoms embedded on boron sheets as N2 fixation electrocatalysts were investigated and it was shown that single ruthenium (Ru) atom-doped BORON sheets exhibited outstanding catalytic activity for ammonia synthesis at ambient conditions through the distal pathway with small activation barrier of 0.42 eV.
References
More filters
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets
Hui Tang,Sohrab Ismail-Beigi +1 more
TL;DR: A new class of boron sheets, composed of triangular and hexagonal motifs, that are more stable than structures considered to date and thus are likely to be the precursors ofboron nanotubes are presented.
Journal ArticleDOI
B80 fullerene: an Ab initio prediction of geometry, stability, and electronic structure.
TL;DR: The geometry, electronic, and structural properties of an unusually stable boron cage made of 80 borON atoms are studied, using ab initio calculations, and it is found that this cage preserves the Ih symmetry, has a relatively large highest occupied and lowest unoccupied energy gap and is energetically more stable than borons double rings.
Journal ArticleDOI
Variational mesh for quantum-mechanical simulations.
TL;DR: La methode inclut un nouvel algorithme pour integrer au-dela des regions interstitielles arbitraires, and une technique d'integration des spheres atomiques amelioree (les erreurs diminuant avec le nombre de points radiaux).
Related Papers (5)
Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets
Hui Tang,Sohrab Ismail-Beigi +1 more