In this work, a first-principles systematic study of (Pt3Cu)n, n = 1–9, clusters was performed employing the linear combination of Gaussian-type orbital auxiliary density functional theory approach. The growth of the clusters has been achieved by increasing the previous cluster by one Pt3Cu unit at a time. To explore in detail the potential energy surface of these clusters, initial structures were obtained from Born–Oppenheimer molecular dynamics trajectories generated at different temperatures and spin multiplicities. For each cluster size, several dozens of structures were optimized without any constraints. The most stable structures were characterized by frequency analysis calculations. This study demonstrates that the obtained most stable structures prefer low spin multiplicities. To gain insight into the growing pattern of these systems, average bond lengths were calculated for the lowest stable structures. This work reveals that the Cu atoms prefer to be together and to localize inside the cluster structures. Moreover, these systems tend to form octahedra moieties in the size range of n going from 4 to 9 Pt3Cu units. Magnetic moment per atom and spin density plots were obtained for the neutral, cationic, and anionic ground state structures. Dissociation energies, ionization potential, and electron affinity were calculated, too. The dissociation energy and the electron affinity increase as the number of Pt3Cu units grows, whereas the ionization potential decreases.
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21 April 2021
Research Article|
April 15 2021
First-principle study of the structures, growth pattern, and properties of (Pt3Cu)n, n = 1–9, clusters
Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
Carlos Daniel Galindo-Uribe
;
Carlos Daniel Galindo-Uribe
a)
Departamento de Química, CINVESTAV
, Av. Instituto Politécnico Nacional 2508, San Pedro Zacatenco, Gustavo A. Madero, CP 07360 Mexico City, Mexico
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Patrizia Calaminici
;
Patrizia Calaminici
a)
Departamento de Química, CINVESTAV
, Av. Instituto Politécnico Nacional 2508, San Pedro Zacatenco, Gustavo A. Madero, CP 07360 Mexico City, Mexico
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Heriberto Cruz-Martínez
;
Heriberto Cruz-Martínez
Departamento de Química, CINVESTAV
, Av. Instituto Politécnico Nacional 2508, San Pedro Zacatenco, Gustavo A. Madero, CP 07360 Mexico City, Mexico
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Domingo Cruz-Olvera
;
Domingo Cruz-Olvera
Departamento de Química, CINVESTAV
, Av. Instituto Politécnico Nacional 2508, San Pedro Zacatenco, Gustavo A. Madero, CP 07360 Mexico City, Mexico
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Omar Solorza-Feria
Omar Solorza-Feria
Departamento de Química, CINVESTAV
, Av. Instituto Politécnico Nacional 2508, San Pedro Zacatenco, Gustavo A. Madero, CP 07360 Mexico City, Mexico
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Note: This paper is part of the JCP Special Collection in Honor of Women in Chemical Physics and Physical Chemistry.
J. Chem. Phys. 154, 154302 (2021)
Article history
Received:
January 24 2021
Accepted:
March 25 2021
Citation
Carlos Daniel Galindo-Uribe, Patrizia Calaminici, Heriberto Cruz-Martínez, Domingo Cruz-Olvera, Omar Solorza-Feria; First-principle study of the structures, growth pattern, and properties of (Pt3Cu)n, n = 1–9, clusters. J. Chem. Phys. 21 April 2021; 154 (15): 154302. https://doi.org/10.1063/5.0045203
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