Computational insights into structural and optical properties of P-containing and N-containing ligands capped CdSe clusters. Issue 17 (22nd November 2019)

• Record Type: Journal Article
• Authors: Yu, Shengping; Huang, Delin; Withanage, Kushantha
• Is Part Of: Molecular simulation. Volume 45:Issue 17(2019)
• Page Start: 1426
• Page End: 1431
• Publication Date: 2019-11-22
• Subjects: Ligands -- CdSe -- structure -- properties -- density functional theory; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2019.1642473
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: The ligand effects on the structures and properties (energetics, binding energies, charge distribution and optical properties) of the (CdSe)n clusters ( n = 3, 6, and 10) with P-containing (PH3, PH2 Me, PHMe2 and PMe3 ) and N-containing (NH3, NH2 Me, NHMe2 and NMe3 ) have been studied using density functional theory. The P atom and N atom in the ligands interact with Cd and form Cd–P and Cd–N bonds. The influence of P-containing ligands can be enhanced with increasing CH3 of ligands, while the N-containing ligands influence slightly change. A blueshift in absorption band was predicted for the clusters with increasing CH3 of P-containing ligands. We also found that the calculated binding energies for various ligands are found to decrease in the order PMe3 > NH2 Me > NHMe2 > NH3 > NMe3 > PHMe2 > PH2 Me > PH3 . The use of hydrogen atom for modelling of the CdSe cluster passivating ligands is found to yield unphysical results as well.