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Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B by Remigio Cabrera-Trujillo, John R. Sabin

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Chapter Seven

On the Ground State Structures and Energy Properties of ConPdn (n = 1–10) Clusters

Heriberto Cruz-Martínez*,1; José Manuel Vásquez-Pérez; Omar Solorza Feria; Patrizia Calaminici,1    * Doctorado de Nanociencia y Nanotecnología, CINVESTAV, Av. Instituto Politécnico Nacional 2508, Mexico Departamento de Química, CINVESTAV, Av. Instituto Politécnico Nacional 2508, Mexico1 Corresponding authors: email address: hcruzm@cinvestav.mx, pcalamin@cinvestav.mx

Abstract

State-of-the-art density functional theory calculations have been performed for ConPdn (n = 1–10) clusters using the linear combination of Gaussian-type orbitals density functional theory (LCGTO-DFT) approach. Structures and energetic properties were calculated for these ...

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