caa a22 4500 605511055 CHVBK 20210128100649.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00894-015-2685-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2685-2 Comparative study of small boron, silicon and germanium clusters: BmSin and BmGen (m + n  = 2-4) [Elektronische Daten] [Leonardo Ueno, Valéria Kiohara, Luiz Ferrão, Marina Pelegrini, Orlando Roberto-Neto, Francisco Machado] 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) Springer-Verlag Berlin Heidelberg, 2015 Silicon/boron nationallicence Germanium/boron nationallicence MP2 nationallicence CCSD(T) nationallicence DFT nationallicence Ueno Leonardo Faculdade de Ciências Integradas do Pontal, Universidade Federal de Uberlândia, 38304-402, Ituiutaba, Minas Gerais, Brazil aut Kiohara Valéria Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil aut Ferrão Luiz Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil aut Pelegrini Marina Divisão de Ensino, Academia da Força Aérea, 13643-000, Pirassununga, São Paulo, Brazil aut Roberto-Neto Orlando Divisão de Aerotermodinâmica e Hipersônica, Instituto de Estudos Avançados, 12228-840, São José dos Campos, São Paulo, Brazil aut Machado Francisco Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-14 1610-2940 21:6<1 2015 21 894 https://doi.org/10.1007/s00894-015-2685-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2685-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ueno Leonardo Faculdade de Ciências Integradas do Pontal, Universidade Federal de Uberlândia, 38304-402, Ituiutaba, Minas Gerais, Brazil aut NATIONALLICENCE 700 1- Kiohara Valéria Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil aut NATIONALLICENCE 700 1- Ferrão Luiz Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil aut NATIONALLICENCE 700 1- Pelegrini Marina Divisão de Ensino, Academia da Força Aérea, 13643-000, Pirassununga, São Paulo, Brazil aut NATIONALLICENCE 700 1- Roberto-Neto Orlando Divisão de Aerotermodinâmica e Hipersônica, Instituto de Estudos Avançados, 12228-840, São José dos Campos, São Paulo, Brazil aut NATIONALLICENCE 700 1- Machado Francisco Departamento de Química, Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, São Paulo, Brazil aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-14 1610-2940 21:6<1 2015 21 894