LAUSR

Abstract Electronic properties of pristine graphdiyne (GDY) and boron-doped graphdiyne (BGDY) were studied by first-principles calculation. The tendency of temozolomide, TMZ, drug toward both mentioned sheets was studied. A very slight attraction of pristine GDY was observed toward TMZ drug. Similarly, GDY band gap energy is not mainly affected by TMZ adsorption and the reported variation is only 12.54%. In contrast, the adsorption energy values of TMZ on the BGDY was calculated about -21.92 and -45.44 kcal/mol, in gas and water solvent medium, respectively. A moderate magnitude of solvation energy was reported indicating that TMZ is partly water soluble. Also, a remarkably higher charge transfer was observed between of TMZ and BGDY sheet renders the B with a positive charge, which is strictly required to adsorb TMZ molecule with eligible tendency. Compared to GDY, the BGDY is more sensitive toward TMZ adsorption since its electrical conductivity is increased by 40.04%.