Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Si n q (n = 1–10; q = 0, ±1)

Abstract

A systematic investigation of rhodium-doped silicon clusters, Rh 2 Si n q with n = 1-10 and q = 0, ±1, in the neutral, anionic, and cationic states is performed using density functional theory approach at B3LYP/GENECP level. According to the optimum Rh 2 Si n q clusters, mostly equilibrium geometries prefer the three-dimensional structures for n = 2-10. When n = 10, one Rh atom in Rh 2 Si 10 0,±1 clusters completely falls into the center of Si frame, and cage-like Rh 2 Si 10 0,±1 geometries are formed. The Rh 2 Si 1,6-9 ? and Rh 2 Si 5,7,9 -clusters significantly deform their corresponding neutral geometries, which are in line with the calculated ionization potential and electron affinity values. The relative stabilities of Rh 2 Si n q clusters for the lowest-energy structures are analyzed on the basis of binding energy, fragmentation energy, second-order energy difference, and HOMO-LUMO gaps. The theoretical results confirm that the Rh 2 Si 6 -, Rh 2 Si 6 , and Rh 2 Si 6 ? clusters are more stable than their neighboring ones. The natural population analysis reveals that the charges in Rh 2 Si n q clusters transfer from the Si atoms to the Rh atoms except Rh 2 Si ? . In addition, the relationship between static polarizability and HOMO-LUMO gaps is discussed.

Systematic Theoretical Study on Structural, Stability, Electronic, and Spectral Properties of Si2MgnQ (Q = 0, ±1; n = 1–11) Clusters of Silicon-Magnesium Sensor Material

“…(ii) Compared with neutral Si 2 Mg n clusters, charged Si 2 Mgn±1 clusters formed when they get or lose electrons will change their structures in most cases. (iii) Larger size clusters Si 2 Mgn0±1 show cage-like geometries, but silicon atoms are not in the center of the cage, but tend to the edge, which is different from some reports (Zhang et al, 2015). This may be related to the distribution of electrons outside the nucleus of magnesium and silicon atoms.…”

Rapid classification and identification of complex chemical compositions in traditional Chinese medicine based on UPLC-Q-TOF/MS coupled with data processing techniques using the KuDieZi injection as an example

“…Based on related literature and analysis of standards, simple organic compounds, which refer to unacylated single carboxylic acids, were found easily loss units of H 2 O and 50 CO 2 under the negative ion mode; thus, the substance could be identified according to its corresponding parent ion [M+H] + and NLs. 17 Therefore, compounds 15-17 can be inferred as 3-CQA, 5-CQA and 4-CQA, respectively. Based on their structure, 55 acylated organic acids were divided into six types: caffeoyltartaric acid (CTA, type A), dicaffeoyltartaric acid (DTA, type B), caffeoylquinic acid (CQA, type C), dicaffeoylquinic acid (DiCQA, type D), ferulylquinic acid (FQA, type E) and cinnamoylquinic acid (CiQA, type F).…”

Evolution of Vibrational Spectra in the Manganese–Silicon Clusters Mn2Sin, n = 10, 12, and 13, and Cationic [Mn2Si13]+

“…The strong electron–electron repulsions within the 3d orbitals of the first-row transition metals are a particular challenge to DFT, and these are compounded in this case by the presence of two Mn atoms and hence the possibility of metal–metal bonding. As a result, studies of this general class of clusters have only begun to emerge in the past few years. − Through careful comparison between experiment and theory across the Mn 2 Si x series, we can identify the most plausible structural candidates that are consistent with the available data. Moreover, by identifying common symmetry elements, we can trace the evolution of vibrational modes through the series and connect these observations to the underlying patterns of electronic structure.…”