000171400 001__ 171400
000171400 005__ 20180913060938.0
000171400 0247_ $$2doi$$a10.1103/PhysRevB.83.193405
000171400 02470 $$2ISI$$a000290759200005
000171400 037__ $$aARTICLE
000171400 245__ $$aSearch for the largest two-dimensional aggregates of boron: An ab initio study
000171400 269__ $$a2011
000171400 260__ $$c2011
000171400 336__ $$aJournal Articles
000171400 520__ $$aWe use ab initio density functional calculations to investigate the structural stability and vibrational spectra of small boron aggregates in different charge states. In search of candidates for the largest stable 2D boron aggregates, we focus on systems with one atom less than B-20 clusters with confirmed 3D geometry. Whereas the most stable structural isomer of B-19(-) is two-dimensional, in agreement with experimental results of Huang et al. [Nat. Chem. 2, 202 (2010)], the second most stable anionic and the most stable neutral and cationic species form a 3D pyramidal structure that had been missed previously.
000171400 6531_ $$aCluster Ions
000171400 6531_ $$aPlanar
000171400 6531_ $$aPseudopotentials
000171400 6531_ $$aStabilities
000171400 6531_ $$aTransition
000171400 6531_ $$aNanotubes
000171400 6531_ $$aSystems
000171400 6531_ $$aN=2-14
000171400 6531_ $$aB-20
000171400 6531_ $$aBn
000171400 700__ $$aBoustani, Ihsan$$uBerg Univ Wuppertal, FB Math & Nat Wissensch C, D-42097 Wuppertal, Germany
000171400 700__ $$aZhu, Zhen$$uMichigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA
000171400 700__ $$aTomanek, David$$uMichigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA
000171400 773__ $$j83$$q-$$tPhysical Review B
000171400 909C0 $$0252369$$pSB$$xU10077
000171400 909CO $$ooai:infoscience.tind.io:171400$$pSB$$particle
000171400 937__ $$aEPFL-ARTICLE-171400
000171400 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000171400 980__ $$aARTICLE