![]() ![]() ![]() ![]() Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu or Zn, was investigated using the density functional theory calculation. (United States) Additional Journal Information: Journal Volume: 108:4 Country of Publication: United States Language: English Subject: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY CALCIUM HYDRIDES BINDING ENERGY BOND LENGTHS EIGENFREQUENCY GROUND STATES SYMMETRY CHROMIUM HYDRIDES COBALT HYDRIDES COPPER HYDRIDES IRON HYDRIDES MANGANESE HYDRIDES NICKEL HYDRIDES SCANDIUM HYDRIDES TITANIUM HYDRIDES VANADIUM HYDRIDES ZINC HYDRIDES CONFIGURATION INTERACTION MOLECULAR STRUCTURE QUANTUM MECHANICS THEORETICAL DATA VIBRATIONAL STATES ALKALINE EARTH METAL COMPOUNDS CALCIUM COMPOUNDS CHROMIUM COMPOUNDS COBALT COMPOUNDS COPPER COMPOUNDS DATA DIMENSIONS ENERGY ENERGY LEVELS EXCITED STATES HYDRIDES HYDROGEN COMPOUNDS INFORMATION IRON COMPOUNDS LENGTH MANGANESE COMPOUNDS MECHANICS NICKEL COMPOUNDS NUMERICAL DATA SCANDIUM COMPOUNDS TITANIUM COMPOUNDS TRANSITION ELEMENT COMPOUNDS VANADIUM COMPOUNDS ZINC COMPOUNDS 400201* - Chemical & Physicochemical PropertiesĪb initio quantum mechanical methods were employed to study the periodic trends of transition metal (M = Ti, V, and Cr) hydrides MH alloys with half-metallic character may be good candidates for practical applications in spintronics. Prior Rules of the Court of Appeals (RCA) had been redesignated as Rules of Appellate Procedure effective March 12, 1976. We investigate the structural, electronic and magnetic properties of transition metal (TM Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped (ZnO) 12 clusters (TMZn 11 O 12 and TM 2 Zn 10 O 12) by using density functional theory approach. The adsorption of CO, CO 2, CH 4, H 2, N 2 and N 2 O on armchair (5,5) boron nitride nanotube (BNNT) with and without the doping of transition metals (TM), i.e. Authors: Schilling, J B Goddard, III, W A Beauchamp, J L Publication Date: Research Org.: California Institute of Technology, Pasadena OSTI Identifier: 5816370 Resource Type: Journal Article Journal Name: J. ![]()
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