Fingerprints of sp¹ Hybridized C in the Near-Edge X-ray Absorption Spectra of Surface-Grown Materials.

ABSTRACT: Carbon structures comprising sp 1 chains (e.g., polyynes or cumulenes) can be synthesized by exploiting on-surface chemistry and molecular self-assembly of organic precursors, opening to the use of the full experimental and theoretical surface-science toolbox for their characterization. In particular, polarized near-edge X-ray absorption fine structure (NEXAFS) can be used to determine molecular adsorption angles and is here also suggested as a probe to discriminate sp 1 /sp 2 character in the structures. We present an ab initio study of the polarized NEXAFS spectrum of model and real sp 1 /sp 2 materials. Calculations are performed within density functional theory with plane waves and pseudopotentials, and spectra are computed by core-excited C potentials. We evaluate the dichroism in the

SUBMITTER: Fratesi G 

PROVIDER: S-EPMC6315668 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature