Ground state electronic structures and spectra of zinc complexes of porphyrin, tetraazaporphyrin, tetrabenzoporphyrin, and phthalocyanine: A density functional theory study

2001 ◽  
Vol 114 (24) ◽  
pp. 10757-10767 ◽  
Author(s):  
Kiet A. Nguyen ◽  
Ruth Pachter
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Zinc Complexes ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Energetics and electronic structures of perylene confined in carbon nanotubes

2018 ◽  
Vol 5 (6) ◽  
pp. 180359 ◽  
Author(s):  
Yuya Nagasawa ◽  
Takeshi Koyama ◽  
Susumu Okada
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Molecular Conformation ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Molecular Conformations ◽  
Generalized Gradient Approximation

The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess two metastable molecular conformations with respect to the CNT wall, which are almost degenerate with each other. A standing conformation, with respect to the CNT wall, is the ground state conformation for a semiconducting (19,0)CNT, while a lying conformation is the ground state for a metallic (11,11)CNT. Cooperation and competition between perylene–perylene and perylene–CNT interactions cause these possible perylene conformations inside CNTs. However, the electronic structure of the CNT encapsulating the perylene molecules is found to be insensitive to the molecular conformation.

Density functional theory study of high-energy metal (Al, Mg, Ti, and Zr)/CuO composites

RSC Advances ◽  
2016 ◽  
Vol 6 (93) ◽  
pp. 90206-90211 ◽  
Author(s):  
Guolin Xiong ◽  
Chunhong Yang ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
High Energy ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metastable Intermolecular Composites ◽  
Metal Layers

We investigated the geometric and electronic structures and stability of high-energy metal metastable intermolecular composites (Al, Mg, Ti, and Zr)/CuO(111) between metal layers and a CuO(111) substrate by density functional theory.

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