Desorption of n-alkanes from graphene: a van der Waals density functional study
Journal article, 2012

A recent study of temperature-programmed desorption (TPD) measurements of small linear alkane molecules (n-alkanes, with formula CNH2N+2) from C(0001) deposited on Pt(111) shows a linear relationship of the desorption energy with increasing n-alkane chain length N. We here present a van der Waals density functional study of the desorption barrier energy of the ten smallest n-alkanes (of carbon chain length N = 1–10) from graphene. We find linear scaling with N, including a non-zero intercept with the energy axis, i.e. an offset at the extrapolation to N = 0. This calculated offset is quantitatively similar to the results of the TPD measurements. From further calculations of the polyethylene polymer we offer a suggestion for the origin of the offset.

Author

Elisa Londero

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Emma Karlson

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Marcus Landahl

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Denis Ostrovskii

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Jonatan Rydberg

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Elsebeth Schröder

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Journal of Physics Condensed Matter

0953-8984 (ISSN)

Vol. 24 42 424212- 424212

Subject Categories

Polymer Chemistry

Inorganic Chemistry

Physical Chemistry

Atom and Molecular Physics and Optics

Other Physics Topics

Theoretical Chemistry

Nano Technology

Condensed Matter Physics

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Materials Science

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

Learning and teaching

Pedagogical work

DOI

10.1088/0953-8984/24/42/424212

More information

Created

10/6/2017