Pan Sudip, Moreno Diego, Cabellos José Luis, Merino Gabriel, Chattaraj Pratim K
Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur 721302 (India).
Chemphyschem. 2014 Aug 25;15(12):2618-25. doi: 10.1002/cphc.201402101. Epub 2014 May 30.
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.
使用改进的随机踢方法确定了Be2N2、Be3N2和BeSiN2团簇的全局最小值。在MP2/def2-QZVPPD理论水平上研究了这些与稀有气体（Ng）原子结合的团簇的结构、稳定性和键合性质。正的Be-Ng键解离能从He到Rn在第18族中逐渐增加，这表明了Ng原子的结合性质。所有的Ng结合过程本质上都是放热的。Xe和Rn与Be2N2和Be3N2团簇的结合以及Ar-Rn与BeSiN2的结合在室温下是放能过程；然而，对于较轻的Ng原子，需要更低的温度。进行了自然布居分析、维伯格键指数计算、电子密度分析和能量分解分析，以更好地理解Be-Ng键的性质。
