Density functional studies of aluminum phosphide cluster structures

We have carried out a systematic search for the lowest energy structures of (AlP)N (N⩽6) clusters using density functional theory within the local density approximation. We employ a novel search strategy based on genetic algorithm to find the global minima of these clusters. This study reveals that (AlP)N alloy cluster geometries are significantly different from the Si2N cluster structures, even though AlP and Si2 are isoelectronic and the corresponding bulk materials have similar lattice and band structures. We also observed that phosphorous–phosphorous bonding is favored in small clusters (N⩽3), while in larger clusters phosphorous atoms cap the triangular faces consisting of aluminum atoms. The ground state structures are determined primarily by the need to minimize the electrostatic repulsion between diffuse lone pair electrons on phosphorous atoms. Finally, we observed that large clusters undergo buckling type relaxation dynamics similar to the way the ideal (110) plane of bulk AlP surface reconstruc...

[1]  M. Jarrold,et al.  Chemistry of semiconductor clusters: A study of the reactions of size selected Si+n (n=3–24) with C2H4 using selected ion drift tube techniques , 1989 .

[2]  A. Becke.  Density-functional thermochemistry. II: The effect of the Perdew-Wang generalized-gradient correlation correction , 1992 .

[3]  N. H. March,et al.  Theory of the inhomogeneous electron gas , 1983 .

[4]  D. Spanjaard,et al.  Concepts in surface physics , 1993 .

[5]  D Chandler,et al.  Van der Waals Picture of Liquids, Solids, and Phase Transformations , 1983, Science.

[6]  T. Rantala,et al.  Structure of the Si45 cluster , 1991 .

[7]  Jan Almlöf,et al.  The electronic and molecular structure of C4: Multireference configuration‐interaction calculations , 1991 .

[8]  B. Alder,et al.  THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD , 2010 .

[9]  R. Smalley,et al.  Laser annealing of silicon clusters , 1990 .

[10]  Kaxiras,et al.  Use of the generalized gradient approximation in pseudopotential calculations of solids. , 1995, Physical review. B, Condensed matter.

[11]  B. El-Kareh,et al.  Introduction to VLSI Silicon Devices , 1986 .

[12]  Car,et al.  Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.

[13]  John C. Butcher.  The impact of microelectronics technology , 1983 .

[14]  S. Sinnott,et al.  Density functional study of the bonding in small silicon clusters , 1992 .

[15]  T. C. Mcgill,et al.  Chemisorption of Al and Ga on the GaAs (110) surface , 1980 .

[16]  A. Szabó,et al.  Modern quantum chemistry : introduction to advanced electronic structure theory , 1982 .

[17]  J. L. Mackey,et al.  A density‐functional study of cluster reactivity: Ammonia reacting with a free Ga5As5 cluster , 1994 .

[18]  Andreoni.  III-V semiconductor microclusters: Structures, stability, and melting. , 1992, Physical review. B, Condensed matter.

[19]  M. L. Mandich,et al.  Optical and near‐infrared spectroscopy of neutral indium phosphide clusters , 1990 .

[20]  D. Neumark,et al.  Anion photoelectron spectroscopy of small indium phosphide clusters (InxP−y; x,y=1–4) , 1994 .

[21]  E. Kaxiras.  Structural model for a covalently bonded Si45 cluster , 1989 .

[22]  T. Arias,et al.  Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .

[23]  P. Giannozzi,et al.  Thirteen‐atom clusters: Equilibrium geometries, structural transformations, and trends in Na, Mg, Al, and Si , 1992 .

[24]  István Hargittai,et al.  The Vsepr Model of Molecular Geometry , 1991 .

[25]  Lawrence Davis,et al.  Genetic Algorithms and Simulated Annealing , 1987 .

[26]  Andreoni,et al.  Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations. , 1988, Physical review letters.

[27]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[28]  M. V. Ramakrishna,et al.  Chemical reactions of silicon clusters , 1994, chem-ph/9405001.

[29]  Ho,et al.  Molecular geometry optimization with a genetic algorithm. , 1995, Physical review letters.

[30]  M. Jarrold,et al.  Reactions of silicon cluster ions, Si+n (n=10–65), with water , 1991 .

[31]  Andreoni,et al.  Structure of nanoscale silicon clusters. , 1994, Physical review letters.

[32]  Krishnan Raghavachari,et al.  Structure, stability, and fragmentation of small carbon clusters , 1987 .

[33]  K. Raghavachari,et al.  Theoretical study of small aluminum phosphide and magnesium sulfide clusters , 1992 .

[34]  D. Remler,et al.  Molecular dynamics without effective potentials via the Car-Parrinello approach , 1990 .

[35]  Bernd Hartke,et al.  Global geometry optimization of (Ar)n and B(Ar)n clusters using a modified genetic algorithm , 1996 .

[36]  P. Giannozzi,et al.  Low-temperature structures of C4 and C10 from the Car—Parrinello method: singlet states , 1990 .

[37]  W. R. Creasy,et al.  Studies of gas-phase reactions of silicon cation clusters, Sin+, using Fourier transform mass spectrometry , 1987 .

[38]  S. C. O'brien,et al.  Supersonic cluster beams of III–V semiconductors: GaxAsy , 1986 .

[39]  K. Subbaswamy,et al.  First-principles molecular-dynamics study of carbon clusters. , 1993, Physical review. B, Condensed matter.

[40]  M. L. Mandich,et al.  Reactive etching of positive and negative silicon cluster ions by nitrogen dioxide , 1987 .

[41]  M. Lannoo,et al.  Atomic and electronic structure of surfaces , 1991 .

[42]  W. Reents.  Reactive etching of GaxAs−y by HCl , 1989 .

[43]  K. Raghavachari.  Theoretical study of small silicon clusters: Cyclic ground state structure of Si3 , 1985 .

[44]  Car,et al.  Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study. , 1988, Physical review letters.

[45]  D. R. Hamann,et al.  Pseudopotentials that work: From H to Pu , 1982 .

[46]  M. V. Ramakrishna,et al.  Combined tight‐binding and density functional molecular dynamics investigation of Si12 cluster structure , 1996 .

[47]  Yong L. Xiao,et al.  Genetic algorithm: a new approach to the prediction of the structure of molecular clusters , 1993 .

[48]  R. O. Jones,et al.  The density functional formalism, its applications and prospects , 1989 .

[49]  Lu J. Sham,et al.  ONE-PARTICLE PROPERTIES OF AN INHOMOGENEOUS INTERACTING ELECTRON GAS. , 1966 .

[50]  K. Raghavachari,et al.  A theoretical study of small silicon clusters using an effective core potential , 1990 .