Theoretical study of the stability of X N n (n=?1, 0, +1, +2; X=Ag, Cu;N?25) clusters as a function of size using a non-local density functional formalism

A. Rubio; L. C. Balb�s; A. Vega

doi:10.1007/bf01426939

Theoretical study of the stability of X N n (n=?1, 0, +1, +2; X=Ag, Cu;N?25) clusters as a function of size using a non-local density functional formalism

Zeitschrift für Physik D ◽

10.1007/bf01426939 ◽

1989 ◽

Vol 12 (1-4) ◽

pp. 209-211 ◽

Cited By ~ 7

Author(s):

A. Rubio ◽

L. C. Balb�s ◽

A. Vega

Keyword(s):

Density Functional ◽

Theoretical Study ◽

Local Density ◽

Functional Formalism ◽

Non Local ◽

Local Density Functional ◽

The Stability

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Theoretical study of the stability of X n N (n= −1, 0, + 1, +2; X = Ag, Cu; N≤25) clusters as a function of size using a non-local density functional formalism

Small Particles and Inorganic Clusters ◽

10.1007/978-3-642-74913-1_47 ◽

1989 ◽

pp. 209-211

Author(s):

A. Rubio ◽

L. C. Balbás ◽

A. Vega

Keyword(s):

Density Functional ◽

Theoretical Study ◽

Local Density ◽

Functional Formalism ◽

Non Local ◽

Local Density Functional ◽

The Stability

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A theoretical study on the strength of multiple metal-metal bonds in binuclear complexes and transition-metal dimers by a non-local density functional method

Polyhedron ◽

10.1016/s0277-5387(00)86876-x ◽

1987 ◽

Vol 6 (4) ◽

pp. 685-693 ◽

Cited By ~ 40

Author(s):

Tom Ziegler ◽

Vincenzo Tschinke ◽

Axel Becke

Keyword(s):

Density Functional ◽

Theoretical Study ◽

Local Density ◽

Density Functional Method ◽

Functional Method ◽

Binuclear Complexes ◽

Metal Metal ◽

Non Local ◽

Local Density Functional ◽

Metal Bonds

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Efficiency of the MO method using a Slater-type basis set and non-local density functional formalism for describing DNA base stacking energy

Chemical Physics Letters ◽

10.1016/s0009-2614(99)01096-9 ◽

1999 ◽

Vol 313 (3-4) ◽

pp. 693-700 ◽

Cited By ~ 13

Author(s):

Noriyuki Kurita ◽

Masahiro Araki ◽

Kenji Nakao ◽

Kinya Kobayashi

Keyword(s):

Density Functional ◽

Local Density ◽

Basis Set ◽

Slater Type ◽

Base Stacking ◽

Functional Formalism ◽

Dna Base ◽

Non Local ◽

Local Density Functional

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Magnetic Properties of Embedded Rh Clusters in Ni Matrix

MRS Proceedings ◽

10.1557/proc-384-535 ◽

1995 ◽

Vol 384 ◽

Author(s):

Zhi-Qiang Li ◽

Yuichi Hashi ◽

Jing-Zhi Yu ◽

Kaoru Ohno ◽

Yoshiyuki Kawazoe

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Local Density ◽

Magnetic Moments ◽

Functional Formalism ◽

Rhodium Clusters ◽

Spin Polarized ◽

Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

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Theoretical study of the stability of AgN2+, AgN, AgN, AgN− and NaN− clusters as a function of size using the density functional formalism

Chemical Physics ◽

10.1016/0301-0104(88)87170-2 ◽

1988 ◽

Vol 120 (2) ◽

pp. 239-247 ◽

Cited By ~ 34

Author(s):

L.C. Balbas ◽

A. Rubio ◽

J.A. Alonso ◽

G. Borstel

Keyword(s):

Density Functional ◽

Theoretical Study ◽

Functional Formalism ◽

The Stability

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First-principles pseudopotential in the local-density-functional formalism

Chemical Physics ◽

10.1016/0301-0104(79)85078-8 ◽

1979 ◽

Vol 39 (1) ◽

pp. 75-90 ◽

Cited By ~ 12

Author(s):

Alex Zunger ◽

Sid Topiol ◽

Mark A. Ratner

Keyword(s):

First Principles ◽

Density Functional ◽

Local Density ◽

Functional Formalism ◽

Local Density Functional

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Abinitio molecular dynamics based on nonlocal density functional procedure with Gaussian basis; study of structural and temperature behaviour of metallic clusters

Zeitschrift für Physik D ◽

10.1007/s004600050259 ◽

1997 ◽

Vol 40 (1-4) ◽

pp. 486-489 ◽

Cited By ~ 5

Author(s):

D. Reichardt ◽

V. Bona ) i ' -Koutecký ◽

P. Fantucci ◽

J. Jellinek

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Density Functional ◽

Local Density ◽

Ab Initio Molecular Dynamics ◽

Temperature Behaviour ◽

Metallic Clusters ◽

Non Local ◽

Local Density Functional

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Prediction of the Molecular Structure, Internal Rotational Barriers and Vibrational Frequencies of Formamide by Non-local Density Functional Theory

Journal of Chemical Research Synopses ◽

10.1039/a706017c ◽

1998 ◽

pp. 1-1 ◽

Cited By ~ 1

Author(s):

Frank U. Axe ◽

Venkatesan Renugopalakrishnan ◽

Arnold T. Hagler

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Vibrational Frequencies ◽

Functional Theory ◽

Local Density Functional Theory ◽

Non Local ◽

Local Density Functional ◽

Internal Rotational Barriers

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Atomic Polarizability by Semi-Local and Non-Local Density-Functional Approximations

Physica Scripta ◽

10.1238/physica.topical.109a00166 ◽

2004 ◽

Vol T109 ◽

pp. 166

Author(s):

C. Cucinotta ◽

P. Ballone

Keyword(s):

Density Functional ◽

Local Density ◽

Atomic Polarizability ◽

Non Local ◽

Local Density Functional

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Dielectric screening theory in the local-density-functional formalism. Application to silicon using Slater exchange

Physical Review B ◽

10.1103/physrevb.24.1096 ◽

1981 ◽

Vol 24 (2) ◽

pp. 1096-1098 ◽

Cited By ~ 27

Author(s):

P. E. Van Camp ◽

V. E. Van Doren ◽

J. T. Devreese

Keyword(s):

Density Functional ◽

Local Density ◽

Functional Formalism ◽

Dielectric Screening ◽

Local Density Functional

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Theoretical study of the stability of X N n (n=?1, 0, +1, +2; X=Ag, Cu;N?25) clusters as a function of size using a non-local density functional formalism

Theoretical study of the stability of X n N (n= −1, 0, + 1, +2; X = Ag, Cu; N≤25) clusters as a function of size using a non-local density functional formalism

A theoretical study on the strength of multiple metal-metal bonds in binuclear complexes and transition-metal dimers by a non-local density functional method

Efficiency of the MO method using a Slater-type basis set and non-local density functional formalism for describing DNA base stacking energy

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

Theoretical study of the stability of AgN2+, AgN, AgN, AgN− and NaN− clusters as a function of size using the density functional formalism

First-principles pseudopotential in the local-density-functional formalism

Abinitio molecular dynamics based on nonlocal density functional procedure with Gaussian basis; study of structural and temperature behaviour of metallic clusters

Prediction of the Molecular Structure, Internal Rotational Barriers and Vibrational Frequencies of Formamide by Non-local Density Functional Theory

Atomic Polarizability by Semi-Local and Non-Local Density-Functional Approximations

Dielectric screening theory in the local-density-functional formalism. Application to silicon using Slater exchange

Abinitio molecular dynamics based on nonlocal density functional procedure with Gaussian basis; study of structural and temperature behaviour of metallic clusters