A comparative DFT study of structural, electronic, thermodynamic, optical, and magnetic properties of TM (Ir, Pt, and Au) doped in small Tin (Sn₅& Sn₆) clusters

A DFT study of structural, electrical, and thermodynamical properties of Sc, Ti, V doped ring Beryllium Oxide (BeO)n (n = 3–5) nanoclusters

“…In this work, to study different physicochemical properties of the targeted (BeO)n clusters, density functional theory (DFT) calculation has been used involving B3LYP hybrid functional with Becke's three-parameter exchange functional and Lee, Yang, and Parr's correlation functional 24 along with the LanL2DZ basis set 25 in the Gaussian 09 package 26 for associated accuracy in similar work. [27][28][29][30] For the optimization and simulation process, the maximum number of cycles has been chosen as 1000, which is considered enough to complete all those structures along with the quadratic convergence criteria for self-consistent field tolerance in the order of 10. 5,25 Initially, three ring-shaped BeO nanoclusters have been formed and then sequentially doped those clusters that are (BeO)n (n = 3-5) with Si, Ti, and V replacing Be O, and both atoms for comparative investigation of structural, electrical, and thermodynamical properties of pristine and doped clusters.…”

“…It seems that the average bond length of the bigger cluster is smaller for the pristine clusters, which signifies that the bigger ring has a higher degree of stability and less reactivity, and vice versa. 31 After doping, the portion of the dopant has become bulged because of the greater atomic sizes of TMs, which enhances the surface area of the pristine clusters as well as the reactivity of the clusters. The average bond length follows the pattern as Be (n−1) OnSc < BenO (n−1) Sc < Be (n−1) O (n−1) Sc 2 , Be (n−1) OnTi < Be (n−1) O (n−1) Ti 2 < BenO (n−1) Ti, and Be (n−1) OnV < Be (n−1) O (n−1) V 2 < BenO (n−1) V (n = 3, 4, 5).…”

Potentiality of phosphide-based nanotubes for breast cancer detection: A DFT investigation

“…Further, two targeted biomarkers of breast cancer, 2-Methyloctane (C 9 H 20 ) 3,3-Dimethylpentane (C 7 H 16 ) have been optimized to the lowest ground state energy and then adsorb these optimized biomarkers into AlPNT and GaPNT nanotubes and further optimized AlPNT + C 9 H 20 , AlPNT + C 7 H 16 , GaPNT + C 9 H 20 , and GaPNT + C 9 H 20 , complexes to analyzed the feasibility of the AlPNT and GaPNT as breast cancer detection sensors. Additionally, quadratically convergence criteria for the selfconsistent field have been chosen for its suitability which has been reported in similar works [33]. Now to analyze the adsorption mechanism of VOCs on AlPNT and GaPNT, we have computed the adsorption energy using the following equation [34].…”

“…For these discrepancies in electronegativity, in both nanotubes, the phosphorus atoms act as electron receivers and aluminum and gallium atoms act as electron donors [43]. After adsorbing 2-Methyloctane, and 3, 3-Dimethylpentane on AlPNT and GaPNT, the Mulliken charge of the AlPNT and GaPNT are redistributed and increased by 0.678, 0.711, 0.671, and 0.706 for AlPNT + 2-Methyloctae, AlPNT + 3, 3-Dimethylpentane, GaPNT + 2-Methyloctane, and GaPNT + 3, 3-Dimethylpentane complexes respectively, due to relative excess charges that drain from neighboring adsorbed 2-Methyloctane, and 3, 3-Dimethylpentane [33].…”