Amino Acid Analogue-Conjugated BN Nanomaterials in a Solvated Phase: First Principles Study of Topology-Dependent Interactions with a Monolayer and a (5,0) Nanotube

@inproceedings{Waters2017AminoAA,
  title={Amino Acid Analogue-Conjugated BN Nanomaterials in a Solvated Phase: First Principles Study of Topology-Dependent Interactions with a Monolayer and a (5,0) Nanotube},
  author={Kevin Waters and Ravindra Pandey and Shashi P. Karna},
  year={2017}
}
Using density functional theory and an implicit solvation model, the relationship between the topology of boron nitride (BN) nanomaterials and the protonated/deprotonated states of amino acid analogues is investigated. In the solvated phase, the calculated results show distinct “physisorbed versus chemisorbed” conditions for the analogues of arginine (Arg)- and aspartic acid (Asp)-conjugated BN nanomaterials, including a monolayer (ML) and a small-diameter zigzag nanotube (NT). Such a… CONTINUE READING
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