For NH4, the preferred geometry corresponds to a high at. energy assocd. with the H basin, and to a low kinetic energy and a high potential energy in the basin. The high at. energy assocd. with the H basin is attributed to the dominant contribution of the electron-nuclear attraction ...
crystals of ZrC-ZrN solid solutions, in particular the M IV , V band of Zr, in a series of intermediate zirconium carbonitrides, where the valency-electron concentration increases monotonically from 8 to 9 electrons per cell with unaltered lattice geometry and a slightly varying lattice parameter...
Ab initio study of the electronic structure of compounds with a double-bonded silicon atom : Part II. HNSi Ab initio LCAO MO SCF calculations have been carried out on HNSi, with a number of different basis sets. The geometry of this molecule was optimised: R(Si N) = 1.557 , R(N H...
The special geometry and unique properties of carbon nanotubes offer great potential applications, such as nanoelectronic devices, fuel cell, energy storage, chemical probes and biosensors, field emission display, and gas sensor [1–4]. Carbon nanotubes (CNTs) have the potential to be developed as...
Several possible multiplicities of each cluster were tested. The multiplicity of the most stable neutral clusters is 4 instead of 2. For all the three differently charged of Zr n Al clusters, the lowest-energy geometry is in favor of three-dimensional structure when n ≥ 3. The Zr 3 Al +...
twisted graphene bilayer Wei Yan1,*, Wen-Yu He1,*, Zhao-Dong Chu1,*, Mengxi Liu2, Lan Meng1, Rui-Fen Dou1, Yanfeng Zhang2,3, Zhongfan Liu2, Jia-Cai Nie1 & Lin He1 It is well established that strain and geometry could affect the band structure of graphene monolayer dramatically....
The X-ray structures of 3 and 5 reveal a distorted tetrahedral geometry around the aluminium ion. The observed Al–C bond distances in 3 are Al(1)–C(20), 1.9590 (19) A˚ and Al(1)–C(21) 1.9659(18) A˚ . Almost identical Al–C bond lengths are also observed in 5 [Al(1...
1 ElectronicSupportingInformation(ESI) SelectivePhotocatalyticConversionofGlycerolinAquesou SolutiontoHydroxyacetaldehydeonFacetTuned TiO 2 –basedCatalysts RuifengChong, a,b JunLi, a XinZhou, a YiMa, a JingxiuYang, a LeiHuang, a HongxianHan, a FuxiangZhang a andCanLi a * a StateKeyLaboratoryofCa...
Computational Details Starting conformations for geometry optimization were prepared according to experimental inforSmtaarttiionngocfosnifmorimlaratcioonmspfoourngdesomreeptoryrteodptbimefoizraet.ioAnllwtehree sptereppsatrheadt awcceofrodlilnogwetod eaxrepeirnicmluednetadl ainsfoSrumpaptiloemn eonf ts...
The geometry of individually molecule was optimized by the density functional theory (DFT) at the B3LYP level by employing the 6-311G** basis set and using polarizable continuum model using dioxane as the solvent. [keyword: SCRF = (PCM, Solvent = 1,4-Dioxane)]. Frequency calculations were...