Showing papers by "Francesco Mauri published in 1998"
TL;DR: In this paper, NMR chemical shift spectroscopy was used to identify the crystalline phases of hard carbon nitride compounds, such as zinc-blende, cubic and graphitic.
Abstract: We show that NMR chemical shift spectroscopy could help to identify the crystalline phases of hard carbon nitride compounds. To this purpose we compute the NMR chemical shifts of defect zinc-blende, cubic, $\ensuremath{\alpha}\ensuremath{-}$, $\ensuremath{\beta}\ensuremath{-}$, and graphitic ${\mathrm{C}}_{3}{\mathrm{N}}_{4}$ with a newly developed ab initio method. The C shifts can be used to identify the CN bonds and to characterize C hybridization. The N shifts distinguish the $\ensuremath{\alpha}\ensuremath{-}{\mathrm{C}}_{3}{\mathrm{N}}_{4}$ from the $\ensuremath{\beta}\ensuremath{-}{\mathrm{C}}_{3}{\mathrm{N}}_{4}$ phases, and indicate the presence of the graphitic phase.
57 citations
01 Jan 1998
TL;DR: The basic features of orbital based linear scaling methods for electronic structure calculations and molecular dynamics simulations are discussed, and some applications of these approaches within a tight-binding formulation are briefly reviewed as discussed by the authors.
Abstract: The basic features of orbital based linear scaling methods for electronic structure calculations and molecular dynamics simulations are discussed, and some applications of these approaches within a tight-binding formulation are briefly reviewed. In particular, two studies of clusters on surfaces are presented.
1 citations