共 70 条
Structure and bonding in mixed silicon-carbon clusters and their anions
被引:87
作者:

Hunsicker, S
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机构: Institut für Festkörperforschung, Forschungszentrum Jülich

Jones, RO
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机构: Institut für Festkörperforschung, Forschungszentrum Jülich
机构:
[1] Institut für Festkörperforschung, Forschungszentrum Jülich
关键词:
D O I:
10.1063/1.472350
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
Density functional calculations with simulated annealing have been performed for singly charged mixed silicon-carbon cluster anions SinCm- and for neutral SinCm clusters with up to eight atoms. The calculations predict the existence of a number of previously unknown isomers and identify two classes of anion structure: carbon-rich (chainlike) and silicon-rich (three-dimensional), with pronounced differences in the vertical detachment energies (VDE, transitions to states of the neutral clusters). The results provide insight into recent photoelectron detachment measurements on the anions. (C) 1996 American Institute of Physics.
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页码:5048 / 5060
页数:13
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共 70 条
[1]
GEOMETRICAL STRUCTURES AND VIBRATIONAL FREQUENCIES OF THE ENERGETICALLY LOW-LYING ISOMERS OF SIC3
[J].
ALBERTS, IL
;
GREV, RS
;
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1990, 93 (07)
:5046-5052

ALBERTS, IL
论文数: 0 引用数: 0
h-index: 0
机构: Center for Computational Quantum Chemistry, University of Georgia, Athens

GREV, RS
论文数: 0 引用数: 0
h-index: 0
机构: Center for Computational Quantum Chemistry, University of Georgia, Athens

SCHAEFER, HF
论文数: 0 引用数: 0
h-index: 0
机构: Center for Computational Quantum Chemistry, University of Georgia, Athens
[2]
ETHYLENE CHEMISORPTION ON LEVITATED SILICON CLUSTER IONS - EVIDENCE FOR THE IMPORTANCE OF ANNEALING
[J].
ANDERSON, LR
;
MARUYAMA, S
;
SMALLEY, RE
.
CHEMICAL PHYSICS LETTERS,
1991, 176 (3-4)
:348-354

ANDERSON, LR
论文数: 0 引用数: 0
h-index: 0
机构: RICE UNIV,DEPT CHEM,HOUSTON,TX 77251

MARUYAMA, S
论文数: 0 引用数: 0
h-index: 0
机构: RICE UNIV,DEPT CHEM,HOUSTON,TX 77251

SMALLEY, RE
论文数: 0 引用数: 0
h-index: 0
机构: RICE UNIV,DEPT CHEM,HOUSTON,TX 77251
[3]
TRANSFERABILITY OF BULK EMPIRICAL POTENTIALS TO SILICON MICROCLUSTERS - A CRITICAL-STUDY
[J].
ANDREONI, W
;
PASTORE, G
.
PHYSICAL REVIEW B,
1990, 41 (14)
:10243-10246

ANDREONI, W
论文数: 0 引用数: 0
h-index: 0

PASTORE, G
论文数: 0 引用数: 0
h-index: 0
[4]
LOW-TEMPERATURE STRUCTURES OF C4 AND C10 FROM THE CAR-PARRINELLO METHOD - SINGLET-STATES
[J].
ANDREONI, W
;
SCHARF, D
;
GIANNOZZI, P
.
CHEMICAL PHYSICS LETTERS,
1990, 173 (5-6)
:449-455

ANDREONI, W
论文数: 0 引用数: 0
h-index: 0
机构: UNIV FRIBOURG,INST PHYS THEOR,CH-1700 FRIBOURG,SWITZERLAND

SCHARF, D
论文数: 0 引用数: 0
h-index: 0
机构: UNIV FRIBOURG,INST PHYS THEOR,CH-1700 FRIBOURG,SWITZERLAND

GIANNOZZI, P
论文数: 0 引用数: 0
h-index: 0
机构: UNIV FRIBOURG,INST PHYS THEOR,CH-1700 FRIBOURG,SWITZERLAND
[5]
VIBRATIONALLY RESOLVED SPECTRA OF C2-C-11 BY ANION PHOTOELECTRON-SPECTROSCOPY
[J].
ARNOLD, DW
;
BRADFORTH, SE
;
KITSOPOULOS, TN
;
NEUMARK, DM
.
JOURNAL OF CHEMICAL PHYSICS,
1991, 95 (12)
:8753-8764

ARNOLD, DW
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, University of California, Berkeley

BRADFORTH, SE
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, University of California, Berkeley

KITSOPOULOS, TN
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, University of California, Berkeley

NEUMARK, DM
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, University of California, Berkeley
[6]
THEORETICAL PREDICTIONS AND EXPERIMENTAL DETECTION OF THE SIC MOLECULE
[J].
BERNATH, PF
;
ROGERS, SA
;
OBRIEN, LC
;
BRAZIER, CR
;
MCLEAN, AD
.
PHYSICAL REVIEW LETTERS,
1988, 60 (03)
:197-199

BERNATH, PF
论文数: 0 引用数: 0
h-index: 0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95120 IBM CORP,RES LAB,SAN JOSE,CA 95120

ROGERS, SA
论文数: 0 引用数: 0
h-index: 0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95120 IBM CORP,RES LAB,SAN JOSE,CA 95120

OBRIEN, LC
论文数: 0 引用数: 0
h-index: 0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95120 IBM CORP,RES LAB,SAN JOSE,CA 95120

BRAZIER, CR
论文数: 0 引用数: 0
h-index: 0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95120 IBM CORP,RES LAB,SAN JOSE,CA 95120

MCLEAN, AD
论文数: 0 引用数: 0
h-index: 0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95120 IBM CORP,RES LAB,SAN JOSE,CA 95120
[7]
THE SILICON CARBON SYMMETRICAL STRETCHING FUNDAMENTAL NU OF SI2C - NONINTUITIVE THEORETICAL BEHAVIOR
[J].
BOLTON, EE
;
DELEEUW, BJ
;
FOWLER, JE
;
GREV, RS
;
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1992, 97 (08)
:5586-5591

BOLTON, EE
论文数: 0 引用数: 0
h-index: 0
机构: Center for Computational Quantum Chemistry, University of Georgia, Athens

DELEEUW, BJ
论文数: 0 引用数: 0
h-index: 0
机构: Center for Computational Quantum Chemistry, University of Georgia, Athens

FOWLER, JE
论文数: 0 引用数: 0
h-index: 0
机构: Center for Computational Quantum Chemistry, University of Georgia, Athens

GREV, RS
论文数: 0 引用数: 0
h-index: 0
机构: Center for Computational Quantum Chemistry, University of Georgia, Athens

SCHAEFER, HF
论文数: 0 引用数: 0
h-index: 0
机构: Center for Computational Quantum Chemistry, University of Georgia, Athens
[8]
RESONANT 4-WAVE-MIXING SPECTROSCOPY OF TRANSIENT MOLECULES IN FREE JETS
[J].
BUTENHOFF, TJ
;
ROHLFING, EA
.
JOURNAL OF CHEMICAL PHYSICS,
1992, 97 (02)
:1595-1598

BUTENHOFF, TJ
论文数: 0 引用数: 0
h-index: 0
机构: Combustion Research Facility, Sandia National Laboratories, Livermore

ROHLFING, EA
论文数: 0 引用数: 0
h-index: 0
机构: Combustion Research Facility, Sandia National Laboratories, Livermore
[9]
ASTRONOMICAL AND LABORATORY DETECTION OF THE SIC RADICAL
[J].
CERNICHARO, J
;
GOTTLIEB, CA
;
GUELIN, M
;
THADDEUS, P
;
VRTILEK, JM
.
ASTROPHYSICAL JOURNAL,
1989, 341 (01)
:L25-L28

CERNICHARO, J
论文数: 0 引用数: 0
h-index: 0
机构: CTR ASTRON DEYEBES,GUADALAJARA,SPAIN

GOTTLIEB, CA
论文数: 0 引用数: 0
h-index: 0
机构: CTR ASTRON DEYEBES,GUADALAJARA,SPAIN

GUELIN, M
论文数: 0 引用数: 0
h-index: 0
机构: CTR ASTRON DEYEBES,GUADALAJARA,SPAIN

THADDEUS, P
论文数: 0 引用数: 0
h-index: 0
机构: CTR ASTRON DEYEBES,GUADALAJARA,SPAIN

VRTILEK, JM
论文数: 0 引用数: 0
h-index: 0
机构: CTR ASTRON DEYEBES,GUADALAJARA,SPAIN
[10]
ULTRAVIOLET PHOTOELECTRON-SPECTROSCOPY OF SEMICONDUCTOR CLUSTERS - SILICON AND GERMANIUM
[J].
CHESHNOVSKY, O
;
YANG, SH
;
PETTIETTE, CL
;
CRAYCRAFT, MJ
;
LIU, Y
;
SMALLEY, RE
.
CHEMICAL PHYSICS LETTERS,
1987, 138 (2-3)
:119-124

CHESHNOVSKY, O
论文数: 0 引用数: 0
h-index: 0
机构: RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251

YANG, SH
论文数: 0 引用数: 0
h-index: 0
机构: RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251

PETTIETTE, CL
论文数: 0 引用数: 0
h-index: 0
机构: RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251

CRAYCRAFT, MJ
论文数: 0 引用数: 0
h-index: 0
机构: RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251

LIU, Y
论文数: 0 引用数: 0
h-index: 0
机构: RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251

SMALLEY, RE
论文数: 0 引用数: 0
h-index: 0
机构: RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251