TY - JOUR
T1 - The role of aluminum substitution on the stability of substituted polyhedral oligomeric silsesquioxanes
AU - Asaduzzaman, Abu
AU - Runge, Keith
AU - Deymier, Pierre A.
AU - Muralidharan, Krishna
N1 - Publisher Copyright:
© 2016 Walter de Gruyter Berlin/Boston 2016.
PY - 2016/5/28
Y1 - 2016/5/28
N2 - A first principles density functional theory calculation has been carried out to study the energetics and structural properties of substituted polyhedral oligomeric silsesquioxane (POSS) as a function of the POSS cage size. The substitution of Si atom in the POSS molecules has been performed in three different ways, namely (i) both Si and an adjacent H atom are replaced by an Al atom, (ii) only a Si atom is replaced by an Al atom, and (iii) a Si atom is replaced by an Al and a Na/K atom. For the first and third kind of substitution, the net spin state is the same (i.e. closed shell), while the structures corresponding to the second kind of substitution are characterized by an excess spin (i.e. open shell). The structures of substituted POSS for the first and second kind of substitution are greatly distorted and always energetically less stable than the parent structure, while for the third kind of substitution, the stability depends on the cage size of POSS molecule, as also shown in a previous work (Asaduzzaman et al. [1]).
AB - A first principles density functional theory calculation has been carried out to study the energetics and structural properties of substituted polyhedral oligomeric silsesquioxane (POSS) as a function of the POSS cage size. The substitution of Si atom in the POSS molecules has been performed in three different ways, namely (i) both Si and an adjacent H atom are replaced by an Al atom, (ii) only a Si atom is replaced by an Al atom, and (iii) a Si atom is replaced by an Al and a Na/K atom. For the first and third kind of substitution, the net spin state is the same (i.e. closed shell), while the structures corresponding to the second kind of substitution are characterized by an excess spin (i.e. open shell). The structures of substituted POSS for the first and second kind of substitution are greatly distorted and always energetically less stable than the parent structure, while for the third kind of substitution, the stability depends on the cage size of POSS molecule, as also shown in a previous work (Asaduzzaman et al. [1]).
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U2 - 10.1515/zpch-2015-0706
DO - 10.1515/zpch-2015-0706
M3 - Article
AN - SCOPUS:84969801996
SN - 0942-9352
VL - 230
SP - 1005
EP - 1014
JO - Zeitschrift fur Physikalische Chemie
JF - Zeitschrift fur Physikalische Chemie
IS - 5-7
ER -