Hydrogen detachment from B12Hn+ clusters by kinetic energy

概要

論文の詳細を見る
B12H16+ clusters were mainly grown through ion-molecule reactions of the diborane (B2H6) molecules in an external quadrupole static attraction ion trap. The composition of the clusters was confirmed from the mass spectrum. The structure of B12H16+ is considered to be nido structure. When trapped ions collide with neutral molecules, a part of kinetic energy is converted to the internal energy of trapped ion. The mean kinetic energy of trapped ions increased by adding DC voltage of the EQSIT. The analysis of mass spectrum of B12Hn+ clusters showed that the amount of B12H8+ increased. In order to increase the collision rate, He buffer gas was introduced into the EQSIT. As a result, B12H8+ was mainly produced. The required energy to form icosahedral B12Hn+ by the detachment of hydrogen molecule from B12Hn+2+ calculated at PBE0/6-311+G(d)//B3LYP/6-31G(d) level of theory showed that the required energy changes significantly between n≥8 and n≤6. This result explains the experimental result that B12H8+ is mainly produced by increasing kinetic energy of trapped ions.
一般社団法人日本MRSの論文