Density functional studies of Li N and Li N + (N = 2-30) clusters: Structure, binding and charge distribution

International Journal of Quantum Chemistry

Volumn 112, Issue 2, 2012, Pages 575-586

  Goel, Neetu ^a   Gautam, Seema ^a   Dharamvir, Keya ^a  

^a PANJAB UNIVERSITY   (India)

Author keywords

binding energy; charge distribution; clusters; DFT; stability; symmetry

Indexed keywords

ATOMIC CLUSTERS; BODY-CENTERED CUBIC; CATIONIC CLUSTER; CHARGED CLUSTERS; CLUSTER SIZES; CLUSTERS; DENSITY-FUNCTIONAL STUDY; DFT; HIGHEST OCCUPIED MOLECULAR ORBITAL; LITHIUM CLUSTERS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; NATURAL POPULATION ANALYSIS; NEW RESULTS; OPTIMIZED GEOMETRIES; PARTIAL CHARGES; POLARIZABILITIES; STATIC DIPOLE POLARIZABILITIES; THREE-DIMENSIONAL STRUCTURE; UNIFORM DISTRIBUTION;

ATOMS; BINDING ENERGY; CHARGE DISTRIBUTION; CONVERGENCE OF NUMERICAL METHODS; CRYSTAL SYMMETRY; DENSITY FUNCTIONAL THEORY; DYES; ELECTRON AFFINITY; LITHIUM; MOLECULAR ORBITALS; OPTIMIZATION; POLARIZATION;

IONIZATION POTENTIAL;

EID: 83455178697     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23022     Document Type: Article

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