First principles calculation on the structure and electronic properties of BNNTs functionalized with isoniazid drug molecule

• DOI: 10.1007/s13204-012-0124-6
• Publication Date: 2012-05-12T00:00:20Z
• Authors: Nabanita Saikia; Swapan K. Pati; Ramesh C. Deka
• Keywords: Acene; HOMO/LUMO; Density of states

One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous research interest due to their structural, electronic magnetic properties. We perform first principles calculation using density functional theory on the electronics properties of BNNTs adsorbed with isoniazid (INH) drug via noncovalent functionalization GGA/PBE DZP basis set implemented in SIESTA program. The band structure, states projected (PDOS) plots suggest that prefers get at hollow site case (5,5) BNNT, whereas (10,0) BNNT it favours bridge site. adsorption energy INH onto is smaller than which proposes a larger radius compared more favourable for corresponding distortion will also be quite lower. Functionalization displays presence new impurity (dispersionless bands) within HOMO–LUMO gap pristine leading an increase reactivity INH/BNNT system lowering BNNTs. PDOS show major contribution towards dispersionless from molecule itself rather near Fermi region. To summarize, modulates by its respect level, well demonstrating preferential selectivity nanotube sidewalls varying chirality.