24 citations · 58 across the 7 of their papers we have counts for
7 papers
A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
Chad E. Junkermeier, Kat Lavarez, R. Martin Adra +6
N-carbophenes are a class of two-dimensional covalent organic frameworks with potential for solid-state gas storage and as 2D topological materials. Previous studies have demonstra…
Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais +7
This study employs density functional theory (DFT) and density functional tight-binding theory (DFTB) to determine the adsorption properties of carbon dioxide (CO), methane (CH…
Covalent Adsorption of functional groups on [N]-carbophenes
Chad E. Junkermeier, George Psofogiannakis, Ricardo Paupitz
Starting from the planar molecule 1,3,5-trihydroxybenzene, Du et al. reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene. 3-carbophene is a…
N-Carbophenes: two-dimensional covalent organic frameworks derived from linear N-phenylenes
Chad E. Junkermeier, Jay Paul Luben, Ricardo Paupitz
N-Carbophene (carbophene) is a novel class of two-dimensional covalent organic frameworks (2DCOF), based on linear N-phenylenes, that have moderate band gaps and low-mobility bands…
Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
Chad E. Junkermeier, Ricardo Paupitz
Device fabrication often requires materials that are either reliably conducting, reliably semiconducting, or reliably nonconducting. Bilayer graphene (BLG) changes from a supercond…
Highly Fluorinated Graphene
Chad E. Junkermeier, Stefan C. Badescu, Thomas L. Reinecke
We give the results of density functional calculations for graphene with a widely varying fluorine adsorptions. We give a systematic analysis of the adsorption energies, lattice co…
Tunable Adsorbate-Adsorbate Interactions on Graphene
Dmitry Solenov, Chad Junkermeier, Thomas L. Reinecke +1
We propose a mechanism to control the interaction between adsorbates on graphene. The interaction between a pair of adsorbates---the change in adsorption energy of one adsorbate in…