Ab-initio simulation of the interaction of gold nanoclusters with glycine

Bahota, Ashok Singh; Singh, Keshav K.; Kumar, Rajesh; Tandon, Poonam

doi:10.1016/j.molstruc.2022.133447

Cited by 5 publications

(2 citation statements)

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“…Therefore, time-dependent density functional theory (TD-DFT) calculations were performed on MP2/LanL2dz optimized structures, using Cam-B3LPY/LanL2dz to calculate the electronic adsorption spectra of Cu 6 nanoclusters, and amino acids adsorbed on the Cu 6 nanocluster structure. In all TD-DFT calculations, 20 transition modes have been used …”

Section: Computational Detailsmentioning

confidence: 99%

“…In recent years, metal nanoclusters have been a very attractive research field owing to their unique optical and physical properties. Metal nanoclusters have a diameter of 2 nm and a metal core has ten to hundred metal atoms . Copper metal nanoclusters have unique chemical and physical characteristics with various applications in therapeutics and medical diagnostics, nanodevices, chemical sensors, catalysis, and many other fields. – Many research groups have researched metal nanoclusters as a detector, – some of which are briefly described here.…”

Section: Introductionmentioning

confidence: 99%

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Density Functional Theory Study of Cu₆ Nanoclusters as a Phenylalanine Detector

Bahota,

Singh,

Yadav

et al. 2023

ACS Omega

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Research on amino acids is an attractive area because of their application in metabolism, cancer treatment, growth, and repair of body tissue, and RNA and DNA syntheses. Twenty amino acids are primarily responsible for protein synthesis. In our study, we used a Cu 6 nanocluster as an amino acid detector. For the investigation, we adsorbed amino acids on the Cu 6 nanocluster and studied their UV−visible spectra. It is observed that all of the Cu 6 −amino acid complexes have peaks at near 380 nm wavelength except the Cu−phenylalanine complex, where two UV−visible peaks are found at wavelengths 351 nm (excitation energy 3.49 eV) and 403 nm (excitation energy 3.02 eV), respectively, which originated from the HOMO − 2 to LUMO (28%) and HOMO − 1 to LUMO (38%) transitions. Due to this unique transition, the Cu 6 nanocluster can be used for the detection of the phenylalanine amino acid out of the 20 amino acids.

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Section: Computational Detailsmentioning

confidence: 99%