Skip to main content
main-content
Top

Hint

Swipe to navigate through the articles of this issue

01-09-2015 | Original Paper | Issue 18/2015

Journal of Materials Science 18/2015

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

Journal:
Journal of Materials Science > Issue 18/2015
Authors:
Shuai Zhang, Yu Zhang, Xingqiang Yang, Cheng Lu, Genquan Li, Zhiwen Lu
Important notes

Electronic supplementary material

The online version of this article (doi:10.​1007/​s10853-015-9175-x) contains supplementary material, which is available to authorized users.

Abstract

A systematic investigation of rhodium-doped silicon clusters, Rh2Si 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 Rh2Si n q clusters, mostly equilibrium geometries prefer the three-dimensional structures for n = 2–10. When n = 10, one Rh atom in Rh2Si 10 0,±1 clusters completely falls into the center of Si frame, and cage-like Rh2Si 10 0,±1 geometries are formed. The Rh2Si 1,6–9 + and Rh2Si 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 Rh2Si 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 Rh2Si6 , Rh2Si6, and Rh2Si6 + clusters are more stable than their neighboring ones. The natural population analysis reveals that the charges in Rh2Si n q clusters transfer from the Si atoms to the Rh atoms except Rh2Si+. In addition, the relationship between static polarizability and HOMO–LUMO gaps is discussed.

Please log in to get access to this content

To get access to this content you need the following product:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 69.000 Bücher
  • über 500 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Umwelt
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Testen Sie jetzt 30 Tage kostenlos.

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 50.000 Bücher
  • über 380 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Umwelt
  • Maschinenbau + Werkstoffe




Testen Sie jetzt 30 Tage kostenlos.

Supplementary Material
Supplementary material 1 (DOC 181 kb)
10853_2015_9175_MOESM1_ESM.doc
Literature
About this article

Other articles of this Issue 18/2015

Journal of Materials Science 18/2015 Go to the issue

Premium Partner

    Image Credits