TY - JOUR

T1 - First-principles calculations of metal stabilized (formula presented) cages

AU - Sun, Q.

AU - Wang, Q.

AU - Briere, T. M.

AU - Kumar, V.

AU - Kawazoe, Y.

AU - Jena, P.

PY - 2002

Y1 - 2002

N2 - It is well known that (formula presented) bonding in carbon can result in stable cage structures, but pure Si clusters with similar cage structures are unstable. Using first-principles calculations, we show that a dodecahedral cage of silicon can be stabilized dynamically as well as energetically by doping with Ba, Sr, Ca, Zr, and Pb atoms to create structures of silicon similar to that of the smallest carbon fullerene. The stability and bonding in such cages shed light on Si clathrates in which (formula presented) is the basic building block of the structure. Moreover, the charge distributions and highest-occupied-lowest-unoccupied molecular orbital gaps for these cage structures can be tuned by changing the metal atom. This allows additional freedom for the design of nanomaterials involving Si.

AB - It is well known that (formula presented) bonding in carbon can result in stable cage structures, but pure Si clusters with similar cage structures are unstable. Using first-principles calculations, we show that a dodecahedral cage of silicon can be stabilized dynamically as well as energetically by doping with Ba, Sr, Ca, Zr, and Pb atoms to create structures of silicon similar to that of the smallest carbon fullerene. The stability and bonding in such cages shed light on Si clathrates in which (formula presented) is the basic building block of the structure. Moreover, the charge distributions and highest-occupied-lowest-unoccupied molecular orbital gaps for these cage structures can be tuned by changing the metal atom. This allows additional freedom for the design of nanomaterials involving Si.

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U2 - 10.1103/PhysRevB.65.235417

DO - 10.1103/PhysRevB.65.235417

M3 - Article

AN - SCOPUS:85038280291

SN - 0163-1829

VL - 65

SP - 1

EP - 5

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 23

ER -