An Investigation of Electronic Structure and Aromaticity in Medium‐Sized Nanoclusters of Gold‐Doped Germanium

Abstract

The electronic property and aromaticity of endohedrally doped AuGe 10 − and AuGe 12 − clusters are investigated using the density-functional theory (DFT) within the hybrid B3LYP method. The calculated results reveal that the two clusters have high thermodynamic stability reflected by reaction energy. At the same time, it could be hoped that their high stability may arise from the closed-shell spherical aromaticity with eight π-electrons satisfying the 2(N n + 1) 2 counting rule with N π = 1. A popular nucleusindependent chemical shifts (NICSs) calculation on basis of magnetic shieldings is also performed to confirm the aromaticity of the three-dimensional nanoclusters with largely negative NICS values. In addition, the electronic features and chemical bonding of the two clusters are analyzed with the help of the density of states (DOS) and electron localization function (ELF), and the majority of Ge-Ge bonds on the cage show more covalent characters.

Spin–Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations

“…The Au–Si and Au–Ge alloys are important in fabrication of microelectronics, microsensors, and new nanomaterials. − Understanding the structures and electronic properties of Au-doped semiconductor clusters may provide useful information for the development of semiconductor nanomaterials and for their potential applications in industry. The structures of Au-doped silicon clusters − and Au-doped germanium clusters − were studied previously by many calculations. The vibrational frequencies and structures of AuSi n + ( n = 2–11, 14, 15) were investigated by infrared multiphoton dissociation (IRMPD) experiment .…”

First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

“…The Sn atom occupies a peripheral position. 16 , and Ge 17 are stacked structures with 1-5-3-5-1, 1-5-4-5-1 and 1-5-5-5-1 layers, respectively. These layered structures have also been found by Wang et al [12] .…”

“…In this work, we studied germanium clusters. During the last four decades, pure and doped germanium clusters have been intensively studied experimentally [4][5][6][7][8][9][10] and theoretically [11][12][13][14][15][16][17] . Zhao and Wang [18] studied geometries, stabilities and electronics properties of FeGe n (n = 9-16) clusters.…”

“…The calculated results show that the SnGe 13 (a) isomer is the most stable geometry and have the same form with pure germanium Ge 14 . The stacked structure is also stable for SnGe 13 ± 16. has two other isomers.…”