112 citations · 158 across the 6 of their papers we have counts for
6 papers
Geometry, electronic structure, and optical properties of boron cages: A first-principles DFT study
Kashinath T. Chavan, Ihsan Boustani, Alok Shukla
A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried…
Why does BH-icosahedron need two electrons to be stable: A first-principles electron-correlated investigation of BH (6,12) clusters
Pritam Bhattacharyya, Ihsan Boustani, Alok Shukla
In this work, we present large-scale electron-correlated computations on various conformers of BH and BH clusters, to understand the reasons behind the h…
First Principles Study of Structural and Optical Properties of B Isomers
Pritam Bhattacharyya, Ihsan Boustani, Alok Shukla
In this work we undertake a comprehensive numerical study of the ground state structures and optical absorption spectra of isomers of B cluster. Geometry optimization was pe…
Ab initio density functional investigation of B_24 cluster: Rings, Tubes, Planes, and Cages
S. Chacko, D. G. Kanhere, I. Boustani
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framewor…
Metal-Boron Nanotubes
Alexander Quandt, Amy Y. Liu, Ihsan Boustani
Nanotubular materials inspired by crystalline diborides such as AlB_2 are proposed. The atomic structure, in particular the basic chemical question of where to put Al atoms in orde…
Tight Binding Molecular Dynamics Studies of Boron Assisted Nanotube Growth
E. Hernandez, P. Ordejon, I. Boustani +2
In this paper we report a theoretical study of the effects of the presence of boron in growing carbon nanotubes. We employ a well established Tight Binding model to describe the in…