Isotope effect in acetylene C$_2$H$_2$ and C$_2$D$_2$ rotations on Cu(001)

Yulia E. Shchadilova; Sergei G. Tikhodeev; Magnus Paulsson; Hiromu Ueba

doi:10.1103/PhysRevB.89.165418

paper

Isotope effect in acetylene C $_{2}$ H $_{2}$ and C $_{2}$ D $_{2}$ rotations on Cu(001)

arXiv:1312.7113 · doi:10.1103/PhysRevB.89.165418

Abstract

A comprehensive analysis of the elementary processes behind the scanning tunneling microscope controlled rotation of C $_{2}$ H $_{2}$ and C $_{2}$ D $_{2}$ , isotopologues of a single acetylene molecule adsorbed on the Cu(001) surface is given, with a focus on the isotope effects. With the help of density-functional theory we calculate the vibrational modes of C $_{2}$ H $_{2}$ and C $_{2}$ D $_{2}$ on Cu(001) and estimate the anharmonic couplings between them, using a simple strings-on-rods model. The probability of the elementary processes -- non-linear and combination band -- are estimated using the Keldysh diagram technique. This allows us to clarify the main peculiarities and the isotope effects of the C $_{2}$ H $_{2}$ and C $_{2}$ D $_{2}$ on Cu(001) rotation, discovered in the pioneering work [Stipe et al., Phys. Rev. Lett. 81, 1263 (1998)], which have not been previously understood.

10 pages, 6 figures. Parts of this submission previously used in the supplementary materials section of arXiv:1307.7550

Isotope effect in acetylene C2​H2​ and C2​D2​ rotations on Cu(001)

Abstract

References in corpus (3)

Isotope effect in acetylene C $_{2}$ H $_{2}$ and C $_{2}$ D $_{2}$ rotations on Cu(001)