Adsorption of molecular hydrogen on coronene with a new potential energy surface
Adsorption of molecular hydrogen on coronene with a new potential energy surface
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DOI：
10.1039/c7cp03819d
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发表时间：
2017-10-14
影响因子：
3.3
通讯作者：
Pirani, Fernando
中科院分区：
文献类型：
--
作者：
Bartolomei, Massimiliano;de Tudela, Ricardo Perez;Pirani, Fernando
用高水平电子结构计算方法计算了冠烯C24H12和氢分子H-2之间的基准相互作用能。对H-2-C24H12络合物的基本构型进行了计算，得到了结合能、平衡距离和长程引力强度，表明该系统不太受硅藻相对取向的影响，表明它的行为可以近似于假原子的行为。得到的能量分布证实了成键的非共价性，并用于调整基于原子-键方法的新力场的参数，该方法正确地描述了H-2-冠烯相互作用的主要特征。用上述相互作用的加性模型，在T=2K下对N=1-16进行了盆跳和路径积分蒙特卡罗计算，研究了(对-H-2)N-冠烯团簇的结构和结合能，并讨论了与典型(稀有气体)(N)-冠烯聚集体的差异。
Benchmark interaction energies between coronene, C24H12, and molecular hydrogen, H-2, have been computed by means of high level electronic structure calculations. Binding energies, equilibrium distances and strengths of the long range attraction, evaluated for the basic configurations of the H-2-C24H12 complex, indicate that the system is not too affected by the relative orientations of the diatom, suggesting that its behavior can be approximated to that of a pseudoatom. The obtained energy profiles have confirmed the noncovalent nature of the bonding and serve to tune-up the parameters of a new force field based on the atom-bond approach which correctly describes the main features of the H-2-coronene interaction. The structure and binding energies of (para-H-2) N-coronene clusters have been investigated with an additive model for the above mentioned interactions and exploiting basinhopping and path integral Monte Carlo calculations for N = 1- 16 at T = 2 K. Differences with respect to the prototypical (rare gas)(N)-coronene aggregates have been discussed.