Premium
Structure and Stability of (HBNH) n Clusters
Author(s) -
Wang Hong,
Wu HaiShun,
Jia JianFeng
Publication year - 2006
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200690139
Subject(s) - random hexamer , chemistry , oligomer , cluster (spacecraft) , histone octamer , gas phase , phase (matter) , degree (music) , crystallography , nanoparticle , chemical stability , chemical physics , nanotechnology , polymer chemistry , organic chemistry , biochemistry , physics , nucleosome , computer science , acoustics , histone , gene , programming language , materials science
Structures and thermodynamic properties of the imidoboranes (HBNH) n ( n =1–16) have been investigated theoretically at the B3LYP/6‐31G* level of theory. Needle‐shaped oligomers that violate the isolated square rule were found to be more stable than cage isomers. The needle‐shaped oligomer with n =16 was predicted to be exceptionally stable at low temperature, hexamer and octamer clusters dominated the gas phase at higher temperature. The highest oligomerization degree of the spontaneous cluster fomation has been estimated. It was concluded that generation of the gas phase (HBNH) n clusters with oligomerization degree n ≧24 was viable, making these species possible intermediates involved in the gas phase generation of BN nanoparticles.