Transition Structures and Saddle Points
of Calcium Clusters

Method: B3PW91/6-311g(d)
Ca4
Rhombus
D2h

0.2572(1) eV/atom
Data
Square
D4h

0.1519(2) eV/atom
Data
Ca5
Square pyramid
C4v

0.3394(1) eV/atom
Data

Ca6
Octahedron
D2h

0.4946(1) eV/atom
Data
Octahedron
D4h

0.4580(3) eV/atom
Data
Pentagonal pyramid
C5v

0.4142(2) eV/atom
Data
Ca6
Octahedron
Oh

0.3545(5) eV/atom
Data
Atom centered pentagon
D5h

0.3541(1) eV/atom
Data
Hexagon
D6h

0.1781(6) eV/atom
Data
Ca7
Trigonal bipyramid
with 2 decorated faces
Cs

0.5486(1) eV/atom
Data
Atom centered octahedron
Oh

0.2926(9) eV/atom
Data
Ca8
Octahedron
with 2 decorated faces
C2v

0.6069(1) eV/atom
Data
Square pyramid
with 3 decorated faces
Cs

0.6014(1) eV/atom
Data
Hexagonal bipyramid
D6h

0.5411(1) eV/atom
Data
Ca8
Anticube
D4d

0.5327(2) eV/atom
Data
Cube
D4h

0.3904(6) eV/atom
Data
Ca9
Atom centered anitcube
D4d

0.6407(1) eV/atom
Data
Anticube plus one atom
C4v

0.6302(1) eV/atom
Data
Ca10
Polyhedron
with 14 faces
C2v

0.7514(2) eV/atom
Data
Anticube
with 2 atoms
D4d

0.6401(2) eV/atom
Data
Ca12
Icosohedron minus one atom
C5v

0.7354(2) eV/atom
Data

Ca13
Multitwinned pentagonal bipyramid
C1

0.7744(1) eV/atom
Data



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Last modified: March 9, 2008
by Jeff Mirick