Electronic structure analysis of small gold clusters Au m (m ≤ 16) by density functional theory

Clusters of Monoisotopic Elements for Calibration in (TOF) Mass Spectrometry

“…Moreover, AuNPs can enhance ionization in various techniques, such as surface-assisted laser desorption ionization (SALDI), nanoparticle-assisted laser desorption ionization (NALDI), and gold nanoparticle-assisted laser desorption ionization (GALDI) [20][21][22]. The structure and properties of gold and phosphorus clusters are well known [23][24][25][26].…”

Insights into the nonlinear optical (NLO) response of pure Aum (2 ≥ m ≤ 7) and copper-doped Aum–xCux clusters

“…In the literature, different reports effectively used the CAM-B3LYP/LanL2DZ level of theory for studying the electronic behavior of clusters. 37 The average bond lengths and HOMO – LUMO energy gaps were calculated and compared with the reported Au-clusters, as it is very significant to relate the properties of the studied materials with others to ensure their uniqueness. As shown in Fig.…”

“…2 , the reported bond lengths of the pure Au-clusters and our calculated values for pure Au-clusters were comparable. 37 After careful analysis of all the designed clusters, the following lowest energy geometry structures of pure gold Au m (2 ≥ m ≤ 7) clusters were selected (based on stability), as shown in Fig. 1 .…”

Theoretical chemistry in Belgium

“…The contributions by Zanti et al [16], Vergote et al [17], and Dive et al [14] focus on chemical reactivity of inorganic, organometallic, and organic systems, whereas the contribution of Avendaño-Franco et al [18] illustrates the research currently going on in the group of X. Gonze.…”