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Density functional study of H2S binding on small cationic (n + m ⩽ 5) clusters

✍ Scribed by Shuang Zhao; YunLai Ren; WeiWei Lu; JianJi Wang; WeiPing Yin


Book ID
119221109
Publisher
Elsevier
Year
2012
Tongue
English
Weight
568 KB
Volume
997
Category
Article
ISSN
2210-271X

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Density functional study of NO binding o
✍ Shuang Zhao; YunLai Ren; YunLi Ren; JianJi Wang; WeiPing Yin 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 463 KB

Density functional theory calculations were performed to investigate the binding of NO on small Ag n Pd m clusters (n + m 6 5). NO prefers binding to Pd site when both Ag and Pd atoms co-exist in the cluster. Generally the binding energies increase as the Pd composition increases for the given clust