Δημοσιεύσεις

Project Acronym: Q2D
Title: First-principles quantum-mechanical studies on two-dimensional (2D) and quasi-2D materials
Affiliation: national technical university of athens
Pi: Tsetseris Leonidas
Research Field: chemical sciences and materials

Phthalo-carbonitride: an ab initio prediction of a stable two-dimensional material
by Leonidas Tsetseris
Abstract:
Using density-functional theory calculations, we identify a stable two-dimensional carbonitride polymorph which resembles the core of phthalocyanine molecules. This so-called phthalo-carbonitride is found to be the lowest-energy polymer made of tetracyanoethylene molecules. It is a two-dimensional metal in its pristine form. Functionalization of the phthalo-cores with copper or iron atoms retains the metallic character of the material, but also adds magnetization to the system. Based on these properties and the established use of phthalocyanine molecules in various applications, the growth of phthalo-carbonitride sheets can add another multi-functional building block to the research and technology of two-dimensional materials.
Reference:
Phthalo-carbonitride: an ab initio prediction of a stable two-dimensional material (Leonidas Tsetseris), In 2D Materials, volume 3, 2016.
Bibtex Entry:
@article{2053-1583-3-2-021006,
 author = {Leonidas Tsetseris},
 title = {Phthalo-carbonitride: an ab initio prediction of a stable two-dimensional material},
 journal = {2D Materials},
 volume = {3},
 number = {2},
 pages = {021006},
 url = {http://stacks.iop.org/2053-1583/3/i=2/a=021006},
 doi = {10.1088/2053-1583/3/2/021006},
 year = {2016},
 bibyear = {2016},
 abstract = {Using density-functional theory calculations, we identify a stable two-dimensional carbonitride polymorph which resembles the core of phthalocyanine molecules. This so-called phthalo-carbonitride is found to be the lowest-energy polymer made of tetracyanoethylene molecules. It is a two-dimensional metal in its pristine form. Functionalization of the phthalo-cores with copper or iron atoms retains the metallic character of the material, but also adds magnetization to the system. Based on these properties and the established use of phthalocyanine molecules in various applications, the growth of phthalo-carbonitride sheets can add another multi-functional building block to the research and technology of two-dimensional materials.},
}