Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Cd鈥揦 (X = S, Se, Te) Compounds and Their Interaction with H, O, C, and N

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• 作者：Sunandan Sarkar ; Sougata Pal ; Pranab Sarkar ; A. L. Rosa ; Th. Frauenheim
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2011
• 出版时间：July 12, 2011
• 年：2011
• 卷：7
• 期：7
• 页码：2262-2276
• 全文大小：1419K
• 年卷期：v.7,no.7(July 12, 2011)
• ISSN：1549-9626

文摘

Parameters for CdX, SeX, and TeX (X = H, C, N, O, S, Se, Te, and Cd) have been generated within the self-consistent-charge density-functional tight-binding (SCC-DFTB) framework. The approach has been tested against ab initio density-functional theory calculations for the relevant bulk phases, surfaces, nanowires, and small molecular systems. The SCC-DFTB approach reproduces structural, electronic, and energetic properties very well, demonstrating that the developed parameters are fully transferable among different chemical environments.