Introduction
Metallic nanoclusters can be synthesized in a wide range of sizes and stoichiometries by incorporating coinage metals. Among the different sizes of nanoclusters, six atom clusters are of particular interest, as they represent the smallest experimentally realized species in both homo- and bimetallic forms, with or without passivating ligands. 2-(3-Methylureido)acetic acid is selected in this study due to its distinctive charge transfer characteristics.
Methods
All DFT computations were carried out with the Gaussian 16 package, employing B3LYP/ LANL2DZ. For the Ag6 system, three possible configurations were used: metal cluster near to C=O as D1; near to COOH as D2; and near to NH as D3. Geometry optimizations were validated through harmonic vibrational frequency analyses, confirming the absence of imaginary modes.
Results and Discussion
For the MUA, the most reactive sites are O atoms and H atoms. The adsorption energies are -11.04, -6.73, and -4.70 kcal mol-1 for configurations D1 to D3. The dipole moments (DMs) are varying in the order D1 (10.85) > D2 (10.30) >D3 (4.83). while that of MUA is 5.40 Debye, and for the D3 configuration, DM is less than that of MUA. The polarizability values of the complexes are significantly greater than that of MUA. The interaction between the Ag6 cluster and drug is given by the separation distance of Ag to O8 as 2.3619 for D1; Ag to O15 separation of 2.4482 for D2; and Ag to N9 separation of 2.5539 Å for D3.
Conclusions
The interaction of MUA with Ag6 has been comprehensively analyzed in terms of geometry, spectroscopy, polarization, and energetics. Overall, these results indicate that the MUA-Ag6 system is a promising candidate for application in electronic devices. The D1 configuration gives the maximum adsorption energy.
Authors and Affiliations
Y.Sheena Mary : sheena@fatimacollege.net
Department of Physics, FMN College, Kollam, University of Kerala, Kerala, India
