writer：Tsung-Lung Li, Wencai?Lu
keywords：MOLECULAR-ORBITAL METHODS, GAUSSIAN-TYPE BASIS, THIN-FILMS, ORGANIC-MOLECULES, HIGH-PERFORMANCE, REACTION PATHS, AB-INITIO, GROWTH, TRANSISTORS, TRANSPORT
source：期刊
specific source：Journal of Theoretical and Computational Chemistry
Issue time：2016年
The structural and electronic characteristics of the intercalated monopotassium-rubrene (K(1)Rub) are studied. In the intercalated K1Rub, one of the two pairs of phenyl groups of rubrene is intercalated by potassium, whereas the other pair remains pristine. This structural feature facilitates the comparison of the electronic structures of the intercalated and pristine pairs of phenyl groups. It is found that, in contrast to potassium adsorption to rubrene, the potassium intercalation promotes the carbon 2p orbitals of the intercalated pair of phenyls to participate in the electronic structures of HOMO. Additionally, this intercalated K(1)Rub is used as a testing vehicle to study the performance of a commodity computing cluster built to run the General Atomic and Molecular Electronic Structure System (GAMESS) simulation package. It is shown that, for many frequently encountered simulation tasks, the performance of the commodity computing cluster is comparable with a massive computing cluster. The high performance-cost-ratio of the computing clusters constructed with commodity hardware suggests a feasible alternative for research institutes to establish their computing facilities.