Open AccessГетеромолекулы фрагмент графена-фрагмент даймондена, модифицированные металлами (Fe, Ni, Co)
Author(s) -
M. S. Chekulaev,
С.Г. Ястребов
Publication year - 2019
Publication title -
pisʹma v žurnal tehničeskoj fiziki
Language(s) - English
Resource type - Journals
eISSN - 1726-7471
pISSN - 0320-0116
DOI - 10.21883/pjtf.2019.24.48800.17602
Subject(s) - graphene , diamond , ab initio , materials science , hydrogen , molecule , hydrogen bond , ab initio quantum chemistry methods , force field (fiction) , computational chemistry , chemical physics , nanotechnology , chemistry , metallurgy , physics , organic chemistry , quantum mechanics
We propose a model of heteromolecule based on Diamondene-Graphene hybrid with Hydrogen stabilized sp3-bonds. After stabilization we replased Hydrogen with metals (Fe, Ni, Co), optimization and stabilization of new molecules was estimated using the universal force field and ab initio methods. Stability of these heteromolecules shows that metals could be perspective for synthesys of Diamondene from Diamond.