scholarly journals Applicability of Density Functional Tight Binding Method with Dispersion Correction to Investigate the Adsorption of Porphyrin/Porphycene Metal Complexes on Graphene

2017 ◽  
Vol 46 (1) ◽  
pp. 51-52 ◽  
Author(s):  
Yusuke Kanematsu ◽  
Kazutoshi Gohara ◽  
Hiroko Yamada ◽  
Yu Takano
Keyword(s):  
Metal Complexes ◽  
Density Functional ◽  
Tight Binding ◽  
Dispersion Correction ◽  
Tight Binding Method

Theoretical study of the adsorption of aromatic amino acids on a single-wall boron nitride nanotube with empirical dispersion correction

2017 ◽  
Vol 95 (6) ◽  
pp. 710-716 ◽  
Author(s):  
Guohong Fan ◽  
Sheng Zhu ◽  
Ke Ni ◽  
Hong Xu
Keyword(s):  
Amino Acids ◽  
Boron Nitride ◽  
Density Functional ◽  
Energy Charge ◽  
Tight Binding ◽  
Excited State Absorption ◽  
Aromatic Amino Acids ◽  
Boron Nitride Nanotubes ◽  
Dispersion Correction ◽  
Tight Binding Method

In the present study, the adsorption and properties of three popularly studied aromatic amino acids, namely phenylalanine, tyrosine, and tryptophan, on the surface of the single-wall boron nitride nanotubes (BNNTs) have been explored with an empirical dispersion corrected density functional tight-binding method. A serials of armchair BNNTs (n = 4–12) and zigzag BNNTs (n = 8–18) with the aromatic amino acid adsorbed on the surface are investigated. With the dispersion correction explicitly considered in the density functional tight-binding method, the adsorption properties between amino acids and BNNTs are described by including long-range van der Waals interactions. It is found that the π–π and H–π stacking interactions are the main forces stabilizing the system. Based on the evidence of adsorption energy, charge density plots, and density of states analysis, the study concludes that the BNNT adsorbs the amino acids with no bonded interactions between the two parts. The interactions of amino with the BNNT were further studied by analyzing molecular orbitals and excited state absorption spectrum of the stable complexes.

Development of Divide‐and‐Conquer Density‐Functional Tight‐Binding Method for Theoretical Research on Li‐Ion Battery

2018 ◽  
Vol 19 (4) ◽  
pp. 746-757 ◽  
Author(s):  
Chien‐Pin Chou ◽  
Aditya Wibawa Sakti ◽  
Yoshifumi Nishimura ◽  
Hiromi Nakai
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Divide And Conquer ◽  
Theoretical Research ◽  
Li Ion Battery ◽  
Tight Binding Method ◽  
Li Ion

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

Mirror symmetry origin of Dirac cone formation in rectangular two-dimensional materials

2020 ◽  
Vol 22 (12) ◽  
pp. 6619-6625 ◽  
Author(s):  
Xuming Qin ◽  
Yi Liu ◽  
Gui Yang ◽  
Dongqiu Zhao
Keyword(s):  
Band Structure ◽  
Mirror Symmetry ◽  
Density Functional ◽  
Tight Binding ◽  
Coupling Mechanism ◽  
Two Dimensional ◽  
Dirac Cone ◽  
Two Dimensional Materials ◽  
Tight Binding Method ◽  
Cone Formation

The origin of Dirac cone band structure of 6,6,12-graphyne is revealed by a “mirror symmetry parity coupling” mechanism proposed with tight-binding method combined with density functional calculations.

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