Abstract
A systematic computational study of the gas-phase adsorption of different amino-acid-analogues (AA-an’s) on a (6,0) boron nitride nanotube (BNNT) and on a boron nitride monolayer (BNML) has been performed by means of B3LYP-D2* periodic calculations. The AA-an’s are CH3-R molecules, where R represents functional groups present in amino acid side chains, i.e., OH, COOH, CONH2, NH2, imidazole, guanidine, phenyl, phenol, indole, and CONHCH3. On (6,0) BNNT, AA-an species containing N electron donor groups (i.e., R = NH2, imidazole, and guanidine) are strongly chemisorbed through dative interactions between the N atom of the AA-an and a B atom of the nanotube and present the largest adsorption energies (ΔEads). For AA-an bearing aromatic rings (i.e., R = phenyl, phenol and indole) and R = CONHCH3, adsorption is driven by π-stacking interactions (with lower ΔEads values than the previous group), while for AA-an with O electron donor groups and H-bonding donor groups (i.e., R = OH, COOH, and CONH2) adsorption is ...
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