Density Functional Study of the Structures of Lead Sulfide Clusters (PbS)_n (n = 1—9).

Abstract

Theory C 1000 Density Functional Study of the Structures of Lead Sulfide Clusters (PbS) n (n = 1-9). -(ZENG, H.; SCHELLY*, Z. A.; UENO-NOTO, K.; MARYNICK, D. S.; J. Phys. Chem. A 109 (2005) 8, 1616-1620; Dep. Chem. Biochem., Univ. Tex., Arlington, TX 76019, USA; Eng.) -Schramke 21-003

Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects

“…been observed in some lead chalcogenide complexes [25], alkylxanthates, and diethyldithiophosphates [26]. The elongation of the central Pb-S bond in (PbS) 8 was already noted in a previous study that used the B3LYP functional [12]. However, there are no references to the observation of the same kind of distortion on higher sizes NP and there are no details about the remaining Pb-S distantes.…”

“…That is, the higher size [12] or the average energy needed to decompose the NP into PbS units. [13] The continuous decrease that we observe in the average bond energy can be explained by the higher number of long (thus weaker) Pb-S bonds that appear as the NP size increase.…”

“…For these reasons, the structures and electronic properties of PbS nanoparticles have been examined, both theoretically and experimentally. However, even the most recent density functional theory calculations have been limited by the use of either generalized gradient approximation (GGA) based functionals [11], that are known to underestimate the band gaps due to the selfinteraction error, or by the use of the hybrid B3LYP exchange-correlation functional [12,13], known to largely overestimate the band gaps and to fail in the description of metallic systems [14,15]. Moreover, the accurate description of the electronic structure of these systems requires taking into account the semicore Pb d states and the incorporation of the relativistic effects (spin-orbit coupling, SOC) for the valence Pb electrons [16].…”

“…Moreover, the accurate description of the electronic structure of these systems requires taking into account the semicore Pb d states and the incorporation of the relativistic effects (spin-orbit coupling, SOC) for the valence Pb electrons [16]. Finally, these studies have been limited to compute the HOMO-LUMO gaps and, to the best of our knowledge, only one work has examined, through ab initio CID calculations, the electronic excitation spectrum of some (PbS) n nanoparticles [12].…”

A Simple and Facile Solvothermal Synthesis of Hierarchical PbS Microstars with Multidendritic Arms and Their Optical Properties

“…PbS nanostructures have a strong quantum size effect [10,13], which are widely used in optical switches, flame monitors, near-infrared photodetectors, sensors, lasers, and thermal and biological images [2,12,[14][15][16][17][18]. Many efforts have been devoted to the control synthesis of PbS nanostructures with various shapes [10], such as spheres, cubes, tubes, wires, dendrites, flowers, and complex hierarchical stars [3,11,16,[19][20][21][22][23].…”