SUPPORTING INFORMATION:
First principles calculation on the structure and electronic properties of BNNTs functionalized with isoniazid drug molecule
Nabanita Saikia × Swapan K. Pati × Ramesh C. Deka
Nabanita Saikia × Ramesh C. Deka*
Department of Chemical Sciences, Tezpur University, Napaam, Tezpur-784028, Assam, India
Email:
Swapan K. Pati*ǂ
Theoretical Sciences Unit and New Chemistry Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur Campus, Bangalore-560064, India
Email:
Fig. S1 The band structure (a), DOS (b), PDOS (c) plots of INH adsorbed onto (5,5) BNNT at the bridge site
Fig. S2 The band structure (a), DOS (b), PDOS (c) plots of INH adsorbed onto (5,5) BNNT at the B top site
Fig. S3 The band structure (a), DOS (b), PDOS (c) plots of INH adsorbed onto (5,5) BNNT at the N top site
Fig. S4 The band structure (a), DOS (b), PDOS (c) plots of INH adsorbed onto (10,0) BNNT at the hollow site
Fig. S5 The band structure (a), DOS (b), PDOS (c) plots of INH adsorbed onto (10,0) BNNT at the N top site
Fig. S6 The band structure (a), DOS (b), PDOS (c) plots of INH adsorbed onto (10,0) BNNT at the B top site
Fig. S7 Isosurface of the wavefunction of the HOMO and LUMO derived from the bands at the Γ point, (a) HOMO of INH/(5,5) BNNT with INH at the bridge site, (b) corresponding LUMO, (c) HOMO of INH/(5,5) BNNT with INH at the B top site, and (d) the corresponding LUMO, (e) HOMO of INH/(5,5) BNNT with INH at the N top site, (b) corresponding LUMO
Fig. S8 Isosurface of the wavefunction of the HOMO and LUMO derived from the bands at the Γ point, (a) HOMO of INH/(10,0) BNNT with INH at the hollow site, (b) corresponding LUMO, (c) HOMO of INH/(10,0) BNNT with INH at the B top site, and (d) the corresponding LUMO, (e) HOMO of INH/(10,0) BNNT with INH at the N top site, (b) corresponding LUMO