TY - JOUR
T1 - Interactions of selected organic molecules with a blue phosphorene monolayer
T2 - Self-assembly, solvent effect, enhanced binding and fixation through coadsorbed gold clusters
AU - Gorkan, T.
AU - Kadioglu, Y.
AU - Aktürk, E.
AU - Ciraci, S.
N1 - Publisher Copyright:
© the Owner Societies.
PY - 2020/12/7
Y1 - 2020/12/7
N2 - In this paper we investigate the interaction between a pristine blue phosphorene monolayer and selected organic molecules like amino acids and nucleic acid bases. These molecules are bound to the substrate by a weak van der Waals interaction leading to their physisorption. When isolated, they tend to orient themselves parallel to the surface and are located in flat minima with very low libration frequencies; thus the electronic structures of the substrate and physisorbed molecules are not affected except for relative shifts. Even though the regular self-assembly of these molecules on the pristine blue phosphorene cannot be realized under this weak interaction, only their irregular coating of the substrate can occur due to increased intermolecular coupling. In a solvent like water, the weak binding energy is further decreased. Gold adatoms and gold clusters can form strong chemical bonds with pristine blue phosphorene and modify its electronic and magnetic state depending on the coverage. While full coverage of a blue phosphorene monolayer by gold adatoms leads to instabilities followed by clustering, relatively lower coverage can attribute very interesting magnetic and electronic states, like a spin gapless semiconductor. When bound to the gold clusters already adsorbed on the blue phosphorene monolayer, amino acid and nucleic acid base molecules form relatively strong chemical bonds and hence can be fixed to the surface; they are reoriented to gain self-assembly character and the whole system acquires new functionalities.
AB - In this paper we investigate the interaction between a pristine blue phosphorene monolayer and selected organic molecules like amino acids and nucleic acid bases. These molecules are bound to the substrate by a weak van der Waals interaction leading to their physisorption. When isolated, they tend to orient themselves parallel to the surface and are located in flat minima with very low libration frequencies; thus the electronic structures of the substrate and physisorbed molecules are not affected except for relative shifts. Even though the regular self-assembly of these molecules on the pristine blue phosphorene cannot be realized under this weak interaction, only their irregular coating of the substrate can occur due to increased intermolecular coupling. In a solvent like water, the weak binding energy is further decreased. Gold adatoms and gold clusters can form strong chemical bonds with pristine blue phosphorene and modify its electronic and magnetic state depending on the coverage. While full coverage of a blue phosphorene monolayer by gold adatoms leads to instabilities followed by clustering, relatively lower coverage can attribute very interesting magnetic and electronic states, like a spin gapless semiconductor. When bound to the gold clusters already adsorbed on the blue phosphorene monolayer, amino acid and nucleic acid base molecules form relatively strong chemical bonds and hence can be fixed to the surface; they are reoriented to gain self-assembly character and the whole system acquires new functionalities.
UR - http://www.scopus.com/inward/record.url?scp=85096888100&partnerID=8YFLogxK
U2 - 10.1039/d0cp04886k
DO - 10.1039/d0cp04886k
M3 - Article
C2 - 33200766
AN - SCOPUS:85096888100
SN - 1463-9076
VL - 22
SP - 26552
EP - 26561
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 45
ER -