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Updated: May 29, 2026

Synthesis of In37P20(O2CR)51 Clusters and Their Conversion to InP Quantum Dots
Published on: May 7, 2019
Structure and photoelectron spectral properties of I(-)·nCO2 clusters: an ab initio study
1Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai, India. akpathak@barc.gov.in
Abstract:
Structures and photoelectron spectral properties of I(-)·nCO(2) (n=1-7) clusters are presented at the level of second-order Møller-Plesset perturbation theory with relativistic corrections. Triple split-valence 6-311++G(d,p) basis set functions are employed herein. It is observed that the CO(2) molecules approach the I(-) anion from one side in all the clusters and that I(-)·nCO(2) clusters prefer the surface structure. The calculated vertical detachment energy of these clusters is in excellent agreement with the reported experimentally measured values (within 4%). Efforts are also made to extract vertical detachment energy of large size of clusters, including the bulk. The extracted vertical detachment energy values for larger clusters (n=8-13) by employing the microscopic theory-based expression are also close (within 4%) to that of the experimentally measured values.
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