Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2 and NgBeSiN2 Clusters

摘要: The global minima of Be2N2, Be3N2 and BeSiN2 clusters are identified using a modified stochastic kick methodology. structure, stability bonding nature these bound to noble gas (Ng) atoms studied at the MP2/def2-QZVPPD level theory. Positive Be-Ng bond dissociation energy, which gradually increases down Group 18 from He Rn, indicates Ng atoms. All Ng-binding processes exothermic in nature. Xe Rn binding Be2N2 Ar-Rn exergonic room temperature; however, for lighter atoms, lower temperatures needed. Natural population analysis, Wiberg index computations, electron density energy decomposition analysis performed better understand bonds.