期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 123, 期 44, 页码 9531-9543出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b07007
关键词
-
资金
- Agence Nationale de la Recherche through the GASPARIM project Gas-phase PAH research for the interstellar medium [ANR-10-BLAN-0501]
- ERC [ERC-2013-Syg-610256-NANOCOSMOS]
- EUR Grant NanoX [080876]
- Agence Nationale de la Recherche (ANR) [ANR-10-BLAN-0501] Funding Source: Agence Nationale de la Recherche (ANR)
The low energy structures of neutral and cationic pyrene clusters containing up to seven molecules are searched through a global exploration scheme combining parallel tempering Monte Carlo algorithm and local quenches. The potential energies are computed at the density functional based tight binding level for neutrals and configuration interaction density functional based tight binding for cations in order to treat properly the charge resonance. New simplified versions of these schemes are also presented and used during the global exploration. Neutral clusters are shown to be made of compact assemblies of sub-blocs containing up to three units whereas cations present a charged dimer or trimer core surrounded by neutral units. The structural features of the clusters are analyzed and correlated for the cation with the charge distribution. The stability of clusters is also discussed in terms of cohesive and evaporation energies. Adiabatic and vertical ionization potentials are also discussed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据