Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2 and NgBeSiN2 Clusters1. Issue 12 (30th May 2014)

• Record Type: Journal Article
• Authors: Pan, Sudip; Moreno, Diego; Cabellos, José Luis; Merino, Gabriel; Chattaraj, Pratim K.
• Is Part Of: Chemphyschem. Volume 15:Issue 12(2014)
• Page Start: 2618
• Page End: 2625
• Publication Date: 2014-05-30
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.201402101
• Languages: English
• ISSNs: 1439-4235

Abstract

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