Comparative study of small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2-4)
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| 005 | 20210128100649.0 | ||
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2685-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2685-2 | ||
| 245 | 0 | 0 | |a Comparative study of small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2-4) |h [Elektronische Daten] |c [Leonardo Ueno, Valéria Kiohara, Luiz Ferrão, Marina Pelegrini, Orlando Roberto-Neto, Francisco Machado] |
| 520 | 3 | |a Chemically speaking, atomic clusters are very rich, allowing their application in a broad range of technological areas such as developing functional materials, heterogeneous catalysis, and building optical devices. In this work, high level computational chemistry methods were used in a systematic manner to improve the characterization of small clusters formed by boron, silicon, germanium, mixed boron/silicon, and mixed boron/germanium. Calculations were carried out with both ab initio [MP2 and CCSD(T)] and density functional (B3LYP) methods with extended basis sets. The CCSD(T) results were then extrapolated to the complete basis set (CBS) limit. Finally, geometrical parameters, vibrational frequencies, and relative energies were then obtained and compared to data presented in the literature. Graphical Abstract Small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2-4) | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Silicon/boron |2 nationallicence | |
| 690 | 7 | |a Germanium/boron |2 nationallicence | |
| 690 | 7 | |a MP2 |2 nationallicence | |
| 690 | 7 | |a CCSD(T) |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 700 | 1 | |a Ueno |D Leonardo |u Faculdade de Ciências Integradas do Pontal, Universidade Federal de Uberlândia, 38304-402, Ituiutaba, Minas Gerais, Brazil |4 aut | |
| 700 | 1 | |a Kiohara |D Valéria |u Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil |4 aut | |
| 700 | 1 | |a Ferrão |D Luiz |u Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil |4 aut | |
| 700 | 1 | |a Pelegrini |D Marina |u Divisão de Ensino, Academia da Força Aérea, 13643-000, Pirassununga, São Paulo, Brazil |4 aut | |
| 700 | 1 | |a Roberto-Neto |D Orlando |u Divisão de Aerotermodinâmica e Hipersônica, Instituto de Estudos Avançados, 12228-840, São José dos Campos, São Paulo, Brazil |4 aut | |
| 700 | 1 | |a Machado |D Francisco |u Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-14 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2685-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2685-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ueno |D Leonardo |u Faculdade de Ciências Integradas do Pontal, Universidade Federal de Uberlândia, 38304-402, Ituiutaba, Minas Gerais, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kiohara |D Valéria |u Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ferrão |D Luiz |u Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Pelegrini |D Marina |u Divisão de Ensino, Academia da Força Aérea, 13643-000, Pirassununga, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Roberto-Neto |D Orlando |u Divisão de Aerotermodinâmica e Hipersônica, Instituto de Estudos Avançados, 12228-840, São José dos Campos, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Machado |D Francisco |u Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-14 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | ||