Computational quest for spherical C12B68 fullerenes with “magic” π-electrons and quasi-planar tetra-coordinated carbon

Bonding analysis of planar hypercoordinate atoms via the generalized BLW-LOL

(2013) Laetitia Bomble et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Two-Dimensional Boron Monolayer Sheets

(2012) Xiaojun Wu et al.   ACS Nano

Pseudo-Jahn–Teller origin of icosahedral instability in boron buckyball, B80

(2012) Jules Tshishimbi Muya et al.   CHEMICAL PHYSICS LETTERS

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

(2012) Fengyu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of Two-Dimensional Boron Sheets by Particle Swarm Optimization Algorithm

(2012) Xiao Yu et al.   Journal of Physical Chemistry C

Deciphering Chemical Bonding in a BC3 Honeycomb Epitaxial Sheet

(2012) Ivan A. Popov et al.   Journal of Physical Chemistry C

Polymorphism of Two-Dimensional Boron

(2012) Evgeni S. Penev et al.   NANO LETTERS

Many M©Bn boron wheels are local, but not global minima

(2012) Yunlong Liao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Is C60 buckminsterfullerene aromatic?

(2012) Zhongfang Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Jahn–Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study

(2012) Jules Tshishimbi Muya et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional investigation of the electronic properties of B80 fullerene exposed to regioselective chemisorption of nucleophiles NH3, PH3 and AsH3

(2012) Maryam Anafcheh et al.   SUPERLATTICES AND MICROSTRUCTURES

Structural Stability of Boron Clusters with Octahedral and Tetrahedral Symmetries

(2011) Wataru Hayami et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study on the Regioselectivity of the B80Buckyball in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices

(2011) Jules Tshishimbi Muya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Planar Tetracoordinate Carbon versus Planar Tetracoordinate Boron: The Case of CB4and Its Cation

(2011) Zhong-hua Cui et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting Two-Dimensional Boron–Carbon Compounds by the Global Optimization Method

(2011) Xinyu Luo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Deciphering the mystery of hexagon holes in an all-boron graphene α-sheet

(2011) Timur R. Galeev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

(2011) Sandip De et al.   PHYSICAL REVIEW LETTERS

First-principles study of half-metallicity in semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets

(2011) Yi Ding et al.   Nanoscale Research Letters

Stuffed fullerenelike boron carbide nanoclusters

(2010) Dasari L. V. K. Prasad et al.   APPLIED PHYSICS LETTERS

Icosahedral B12-containing core–shell structures of B80

(2010) Hui Li et al.   CHEMICAL COMMUNICATIONS

Gold Sulfide Nanoclusters: A Unique Core-In-Cage Structure

(2010) De-en Jiang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Planar to Linear Structural Transition in Small Boron−Carbon Mixed Clusters: CxB5−x−(x= 1−5)

(2010) Lei-Ming Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ti-Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for the Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake

(2009) Cheng-Gen Zhang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Hydrogen Storage on Metal-Coated B80 Buckyballs with Density Functional Theory

(2009) Guangfen Wu et al.   Journal of Physical Chemistry C

B2C Graphene, Nanotubes, and Nanoribbons

(2009) Xiaojun Wu et al.   NANO LETTERS

Ca-Coated Boron Fullerenes and Nanotubes as Superior Hydrogen Storage Materials

(2009) Ming Li et al.   NANO LETTERS

Optical and magnetic properties of boron fullerenes

(2009) Silvana Botti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Experimental and theoretical investigations of CB8−: towards rational design of hypercoordinated planar chemical species

(2009) Boris B. Averkiev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dipole polarizability of isovalent carbon and boron cages and fullerenes

(2009) Rajendra R. Zope et al.   PHYSICAL REVIEW B

Geometries and stabilities of (n+4)-membered monocyclic CnB4 (n=2–9) clusters

(2008) Jingling Shao et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

The Boron Buckyball and Its Precursors: An Electronic Structure Study

(2008) Arta Sadrzadeh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Zigzag Boron−Carbon Nanotubes with Quasi-planar Tetracoordinate Carbons

(2008) Congjie Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon Avoids Hypercoordination in CB6−, CB62−, and C2B5−Planar Carbon−Boron Clusters

(2008) Boris B. Averkiev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing the Planar Tetra-, Penta-, and Hexacoordinate Carbon in Carbon−Boron Mixed Clusters

(2008) Yong Pei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Erratum:B80Fullerene: AnAb InitioPrediction of Geometry, Stability, and Electronic Structure [Phys. Rev. Lett.98, 166804 (2007)]

(2008) Nevill Gonzalez Szwacki et al.   PHYSICAL REVIEW LETTERS

Novel Beltlike and Tubular Structures of Boron and Carbon Clusters Containing the Planar Tetracoordinate Carbon:  A Theoretical Study of (C3B2)nH4(n= 2−6) and (C3B2)n(n= 4−8)

(2007) Wenxiu Sun et al.   Journal of Physical Chemistry C

Boron-Based Organometallic Nanostructures:  Hydrogen Storage Properties and Structure Stability

(2007) Yufeng Zhao et al.   NANO LETTERS