Study of the structural and electronic properties of [Ti@Si 16]n, [Sc@Si16K] n, and [V@Si 16F] n (n ≤ 9) aggregates from first principles

Journal of Physical Chemistry C

Volumn 115, Issue 2, 2011, Pages 335-350

  Torres, M B ^a   Fernandez E M ^b   Balbas L C ^c  

^a UNIVERSITY OF BURGOS   (Spain)

^b INSTITUTO DE CIENCIA DE MATERIALES DE MADRID   (Spain)

^c UNIVERSITY OF VALLADOLID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING SITES; CLOSED SHELLS; ENDOHEDRALS; ENERGY ISOMERS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; HIGHEST OCCUPIED MOLECULAR ORBITAL; HOMO-LUMO GAPS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MAGNETIC CONFIGURATION; OPTOELECTRONIC MATERIALS; SUPERATOMS; THREE-DIMENSIONAL PATTERNS;

AGGREGATES; BINDING ENERGY; ELECTRIC DIPOLE MOMENTS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GROUND STATE; ISOMERS; MOLECULAR MODELING; MOLECULAR ORBITALS; NANOTUBES; OLIGOMERS; OPTOELECTRONIC DEVICES; SCANDIUM; SCANDIUM COMPOUNDS; SILICON; WIRE;

CRYSTAL ATOMIC STRUCTURE;

EID: 78651422418     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp1066742     Document Type: Article

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