Tube-like Gold Clusters M₂@Au₁₇ ^q (M = W, Mo; q = 0, ±1): Structure, Electronic Property, and Optical Nonlinearity.

ABSTRACT: 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 M₂ @ Au₁₇ ^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 M₂ 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 M₂@Au₁₇ ^- can be described as 1S²1P⁶1D¹⁰2S

SUBMITTER: Nhat PV 

PROVIDER: S-EPMC11411659 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature