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Volumn 18, Issue 1, 2012, Pages 405-418

Architecture, electronic structure and stability of TM@Ge(n) (TM = Ti, Zr and Hf; N = 1-20) clusters: A density functional modeling

(3) Kumar, Manish a Bhattacharyya, Nilanjana a Bandyopadhyay, Debashis a

a BIRLA INSTITUTE OF TECHNOLOGY AND SCIENCE (India)

Author keywords

Binding energy; Clusters and nanoclusters; Density functional theory; Electron affinity; Embedding energy; Ionization potential; IR and Raman

Indexed keywords

GERMANIUM; HAFNIUM; TITANIUM DERIVATIVE; TRANSITION ELEMENT; ZIRCONIUM DERIVATIVE;

ARTICLE; BINDING AFFINITY; CALCULATION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; ENERGY TRANSFER; GEOMETRY; INFRARED SPECTROSCOPY; IONIZATION; MOLECULAR MODEL; MOLECULAR SIZE; MOLECULAR STABILITY; PARAMETERS; PRIORITY JOURNAL; RAMAN SPECTROMETRY; STRUCTURE ANALYSIS; VIBRATION;

COMPUTER SIMULATION; ELECTRONS; GERMANIUM; HAFNIUM; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; TITANIUM; ZIRCONIUM;

EID: 84856246410 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-011-1122-4 Document Type: Article

Times cited : (63)

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