First-principles study of the electronic structures of icosahedral TiN (N=13,19,43,55) clusters.

We have studied the electronic structures of icosahedral Ti(N) clusters (N=13, 19, 43, and 55) by using a real-space first-principles cluster method with generalized gradient approximation for exchange-correlation potential. The hexagonal close-packed and fcc close-packed clusters have been studied additionally for comparisons. It is found that the icosahedral structures are the most stable ones except for Ti(43), where fcc close-packed structure is favorable in energy. We present and discuss the variation of bond length, the features of the highest occupied molecular orbitals and the lowest unoccupied molecular orbital, the evolution of density of states, and the magnetic moment in detail. The results are in good agreement with the predictions from the collision-induced dissociation and size-selected anion photoelectron spectroscopy experiments.

[1]  Lai‐Sheng Wang,et al.  Structural and electronic properties of small titanium clusters: A density functional theory and anion photoelectron spectroscopy study , 2003 .

[2]  Lai‐Sheng Wang,et al.  Photoelectron Spectroscopy of Ti-n(-)Clusters (n=1-130) , 2003 .

[3]  Lai‐Sheng Wang,et al.  Evolution of the electronic properties of small Nin− (n=1–100) clusters by photoelectron spectroscopy , 2002 .

[4]  Vijay Kumar,et al.  Atomic structures and magnetic behavior of Mn clusters , 2002 .

[5]  Chong-yu Wang,et al.  First-principles study of the stability of the icosahedral Ti 13 , Ti 13 − 1 , and Ti 13 + 1 clusters , 2002 .

[6]  Lai‐Sheng Wang,et al.  s-d hybridization and evolution of the electronic and magnetic properties in small Co and Ni clusters , 2002 .

[7]  Lai‐Sheng Wang,et al.  Electronic and structural evolution of Co n clusters (n=1-108) by photoelectron spectroscopy , 2001 .

[8]  X. Gong,et al.  A density-functional study of small titanium clusters , 2000 .

[9]  Hai‐feng Zhang,et al.  Probing the electronic structure of iron clusters using photoelectron spectroscopy , 2000 .

[10]  J. A. Alonso.  Electronic and atomic structure, and magnetism of transition-metal clusters. , 2000, Chemical reviews.

[11]  M. Menon,et al.  Tight binding molecular dynamics study of Ni clusters , 1996 .

[12]  Desai,et al.  Electronic structure of small titanium clusters: Emergence and evolution of the 3d band. , 1996, Physical review letters.

[13]  Khanna,et al.  Electronic structure and magnetic behavior of Ni13 clusters. , 1995, Physical review. B, Condensed matter.

[14]  Shiv N. Khanna,et al.  Geometry, electronic structure, and magnetism of small Nin (n = 2–6, 8, 13) clusters , 1995 .

[15]  P. Ballone,et al.  STRUCTURE AND SPIN IN SMALL IRON CLUSTERS , 1995 .

[16]  Gu,et al.  Electronic-structure calculations of cobalt clusters. , 1993, Physical review. B, Condensed matter.

[17]  Wang,et al.  Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.

[18]  B. Delley,et al.  Analytic energy derivatives in the numerical local‐density‐functional approach , 1991 .

[19]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[20]  O. Jepsen.  Electronic structure and magnetic breakdown in titanium , 1975 .

[21]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[22]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[23]  Vijay Kumar,et al.  Anomalous magnetic moments of Mn13 and Mn19 clusters , 2002 .

[24]  M. Castro.  The role of the Jahn–Teller distortions on the structural, binding, and magnetic properties of small Fen clusters, n≤7 , 1997 .

[25]  B. Delley.  An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .

[26]  V. L. Moruzzi,et al.  Calculated electronic properties of metals , 1978 .