Tube-like Gold Clusters M 2 @Au 17 q (M = W, Mo; q = 0, ±1): Structure, Electronic Property, and Optical Nonlinearity.

Autor: Nhat PV; Molecule and Materials Modeling Laboratory, Department of Chemistry, Can Tho University, Can Tho 90000, Vietnam., Trang NTB; School of Education, Can Tho University, Can Tho 90000, Vietnam., Dang MT; School of Education, Can Tho University, Can Tho 90000, Vietnam., Thanh Si N; Institute of Environmental Science and Technology, Tra Vinh University, Tra Vinh 94000, Vietnam., Thao TTN; Department of Physics, Can Tho University, Can Tho 90000, Vietnam., Thao PTB; Department of Physics, Can Tho University, Can Tho 90000, Vietnam., Nguyen MT; Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh 70000, Vietnam.; Faculty of Applied Technology, School of Technology, Van Lang University, Ho Chi Minh 70000, Vietnam.
Jazyk: angličtina
Zdroj: ACS omega [ACS Omega] 2024 Sep 08; Vol. 9 (37), pp. 38467-38476. Date of Electronic Publication: 2024 Sep 08 (Print Publication: 2024).
DOI: 10.1021/acsomega.4c02724
Abstrakt: Density functional theory (DFT) calculations are carried out to determine the geometries and electronic and nonlinear optical (NLO) properties of the doubly doped gold clusters in three charge states M 2 @ Au 17 q with M = W, Mo and q = 0, ±1. At their lowest-lying equilibrium structures, the impurities that are vertically encapsulated inside a cylindrical gold framework, significantly enhance the stability and modify properties of the host. The presence of M 2 units results in the formation of a tube-like ground state, which is identified for the first time for gold clusters. Having 30 itinerant electrons, the electron shell of M 2 @Au 17 - can be described as 1S 2 1P 6 1D 10 2S 2 {1F xz 2 2 1F yz 2 2 }1F z 3 2 {1F xyz 2 1F z ( x 2 - y 2 ) 2 }{1F y (3 x 2 -y 2 ) ,1F x ( x 2 - 3 y 2 ) }. The species is thus stabilized upon doping, but it is not a magic cluster. The optical transitions are shifted to the lower-energy region upon doping Mo and W atoms into Au 17 q . The static and dynamic NLO properties of M 2 @Au 17 q are also computed and compared to those of the pure Au 19 q (having the same number of atoms) and an external reference molecule, i.e., para-nitroaniline ( p -NA). For hyperpolarizabilities, the doped clusters possess smaller values than those of their pure counterparts but much larger values than the p -NA. Of the doubly doped systems, the neutral M 2 @Au 17 exhibits particularly high first and second hyperpolarizability tensors. The doped cluster units can also be used as building blocks for the design of gold-based nanowires with outstanding electronic and optical characteristics.
Competing Interests: The authors declare no competing financial interest.
(© 2024 The Authors. Published by American Chemical Society.)
Databáze: MEDLINE
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