Carbon-rich C9Sin (n = 1–5) clusters from ab initio calculations

✍ Scribed by Qiu-Xia Li; Wen-Cai Lu; Qing-Jun Zang; Li-Zhen Zhao; C.Z. Wang; K.M. Ho

• Book ID: 104016732
• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 766 KB
• Volume: 963
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2010.11.010

✦ Synopsis

The carbon-rich structures of C 9 Si n (n = 1-5) clusters were studied by first-principles density functional calculations using the B3LYP hybrid exchange-correlation energy functional and 6-311++G(2df) basis set. By systematic investigation of the structures and energies, we found that in the structures of the carbon-rich clusters C 9 Si n (n = 1-5), the C atoms were found to form linear (n = 2), or single-ring (n = 1 and 3) or double-rings (n = 4 and 5) while the Si atoms prefer to attach to the carbon rings in the form of C 2 Si units. Based on the lowest-energy structures obtained from our calculations, the properties of the clusters such as binding energy, second difference in energy, HOMO-LUMO gap, adiabatic ionization potential (AIP), adiabatic electron affinity (AEA), vibrational frequency, bond orders and NBO charge transfer have been calculated and analyzed.