Possible mechanism of BN fullerene formation from a boron cluster: Density-functional tight-binding molecular dynamics simulations

Metal-Free Decomposition of Formic Acid on Pristine and Carbon-Doped Boron Nitride Fullerene: A DFT Study

(2015) Mehdi D. Esrafili et al.   JOURNAL OF CLUSTER SCIENCE

Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation

(2014) Mehdi D. Esrafili et al.   COMPUTATIONAL MATERIALS SCIENCE

Charged-Controlled Separation of Nitrogen from Natural Gas Using Boron Nitride Fullerene

(2014) Qiao Sun et al.   Journal of Physical Chemistry C

Nonequilibrium quantum chemical molecular dynamics simulations of C60 to SiC heterofullerene conversion

(2013) Chatchawal Wongchoosuk et al.   CARBON

Graphene-like BN allotropes: Structural and electronic properties from DFTB calculations

(2011) A.N. Enyashin et al.   CHEMICAL PHYSICS LETTERS

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

(2011) Sandip De et al.   PHYSICAL REVIEW LETTERS

Structural, elastic, and electronic properties of icosahedral boron subcarbides (B12C3, B13C2), subnitride B12N2, and suboxide B12O2 from data of SCC-DFTB calculations

(2011) A. N. Enyashin et al.   PHYSICS OF THE SOLID STATE

Stoichiometric boron nitride fullerenes with homopolar B–B and N–N bonds

(2010) Ronaldo J.C. Batista   CHEMICAL PHYSICS LETTERS

Sublimation crystal growth of yttrium nitride

(2010) Li Du et al.   JOURNAL OF CRYSTAL GROWTH

Ab Initio Prediction of Amorphous B84

(2010) Bo Shang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle

(2009) Yasuhito Ohta et al.   ACS Nano

Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster

(2009) Yasuhito Ohta et al.   CARBON

CO Oxidation by BN−Fullerene Cage: Effect of Impurity on the Chemical Reactivity

(2008) Sandeep Nigam et al.   ACS Nano

Rapid Growth of a Single-Walled Carbon Nanotube on an Iron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations

(2008) Yasuhito Ohta et al.   ACS Nano