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Ab Initio Study on the Stability of Ng n Be 2 N 2 , Ng n Be 3 N 2 and NgBeSiN 2 Clusters
Author(s) -
Pan Sudip,
Moreno Diego,
Cabellos José Luis,
Merino Gabriel,
Chattaraj Pratim K.
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402101
Subject(s) - exergonic reaction , chemistry , bond dissociation energy , binding energy , ab initio , dissociation (chemistry) , ab initio quantum chemistry methods , crystallography , computational chemistry , atomic physics , physics , molecule , biochemistry , organic chemistry , catalysis
The global minima of Be 2 N 2 , Be 3 N 2 and BeSiN 2 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 BeNg 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 Be 2 N 2 and Be 3 N 2 clusters and ArRn binding to BeSiN 2 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 BeNg bonds.