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DFT studies of structures and vibrational spectra of silicon–sulfur clusters (SiS2)n+ (n=1–5)

✍ Scribed by Su-Fan Wang; Ji-Kang Feng; Kun-Qian Yu; Meng Cui; Ai-Min Ren; Chia-Chung Sun; Peng Liu; Zhen Gao; Fan-Aao Kong

Book ID
114143871
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
254 KB
Volume
499
Category
Article
ISSN
0166-1280

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Theoretical study of silicon–sulfur clus
Theoretical study of silicon–sulfur clusters (SiS2)n− (n=1–6)
✍ Su-Fan Wang; Ji-Kang Feng; Chia-Chung Sun; Peng Liu; Zhen Gao; Fan-Ao Kong 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 312 KB 👁 2 views

The possible geometrical structures and relative stability of silicon-sulfur clusters (SiS 2 ) (n = 1-6) are explored by means of density functional theory (DFT) quantum chemical calculations. We also compare DFT with second-order Møller-Plesset (MP2) and Hartree-Fock (HF) methods. The effects of po