Nature of Interlayer Binding and Stacking of sp-sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00747
Abstract: α-Graphyne is a two-dimensional sheet of sp-sp2 hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that is… read more here.
Keywords: monte carlo; quantum monte; carbon; interlayer binding ... See more keywords
Phase stability and interlayer interaction of blue phosphorene
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review B"
DOI: 10.1103/physrevb.98.085429
Abstract: In this work, we study the interlayer interactions between sheets of blue phosphorus with quantum Monte Carlo (QMC) methods. We find that as previously observed in black phosphorus, interlayer binding of blue phosphorus cannot be… read more here.
Keywords: interlayer binding; phosphorus; interlayer; phase stability ... See more keywords