Positron binding to hydrocarbon molecules: calculation using the positron–electron correlation polarization potential

Abstract

Positron binding energies of naphthalene and alkanes (CnH2n+2 with n = 3 − 16) are calculated using the correlation polarization potential approach, where the short-range positron–electron correlation potential is modeled by the density-functional expression taken from a homogenous electron gas model. In the case of naphthalene, the calculated positron binding energy is found to reasonably agree with the experimental measurement. In the case of CnH2n+2 with the linear all-trans conformation we found positive positron binding energies for n ≥ 8 while the positron is not bound for n ≤ 7. This result cannot reproduce the previous experimental study, where the positron was bound for all alkanes with 3 ≤n ≤ 16. In addition, our calculated positron binding energies for n ≥ 9 are much larger than the experimental values although the generalized gradient approximation could improve the calculated values. We also investigated the conformer dependence of the positron binding energy for C16H34 and found that the positron binding energies significantly depend on the conformational structure; hairpin-like and crown-like structures generally have large positron binding energies, while single and multiple gauche structures have smaller binding energies.