Cover Page July-2019-Advanced Materials Letters

Advanced Materials Letters

Volume 10, Issue 7, Pages 484-490, July 2019
About Cover

The cover photo of July 2019 issue is dedicated to the 41st anniversary of the first reported synthetic approach of dendritic hyperbranched structure. The cover photo adopted from the Valer et al., where they reported the preparation of dendritic hyperbranched copolymers based on bis(hydroxyl methyl) propionic acid polyester and studied the architecture - behavior - properties relationship. Dendritic structures are known for their perfect chemical definition, highly dense structure, and a well-defined number of surface functionalities. The soft multifunctional modifications could be compliant to valuable flexibility for embedding different chemical moieties on the surface either within the structure or at the core.


Graphene and doped graphene: A comparative DFT study

Jyoti Tyagi, Lekha Sharma, Rita Kakkar*

Computational Chemistry Laboratory, Department of Chemistry, University of Delhi, Delhi, 110007, India

Adv. Mater. Lett., 2019, 10 (7), pp 484-490

DOI: 10.5185/amlett.2019.2168

Publication Date (Web): Jan 14, 2019

E-mail: rkakkar@chemistry.du.ac.in

Abstract

Two different models, ovalene (C32H14) and circumcoronene (C54H18) and their respective doped models (C31XH14, C53XH18 where X = B, Al, N, P, Fe, Ni and Pt) have been considered for DFT calculations at the GGA-PBE/DNP level. The two models are compared on the basis of various calculated structural parameters and electronic properties. Electronic density of states (DOS) spectra are also plotted to see the changes in the electronic properties on increasing the size. No major changes are observed in the structural and electronic properties as one move from the smaller model to the higher one. It is found that doping maintains the planarity of the surface but induces comparatively large changes in the bond lengths around the doped atom, weakening the bonds.  © VBRI Press.

Keywords

DFT, graphene, doping, DOS.

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