Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi n (n?=?3-10) and their anions with density functional theory.

Title Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi n (n?=?3-10) and their anions with density functional theory.
Authors X. Huang; J. Yang
Journal J Mol Model
DOI 10.1007/s00894-017-3566-7
Abstract

The most stable structures and electronic properties of TmSi n (n?=?3-10) clusters and their anions have been probed by using the ABCluster global search technique combined with the PBE, TPSSh, and B3LYP density functional methods. The results revealed that the most stable structures of neutral TmSi n and their anions can be regarded as substituting a Si atom of the ground state structure of Si n?+?1 with a Tm atom. The reliable AEAs, VDEs and simulated PES of TmSi n (n?=?3-10) are presented. Calculations of HOMO-LUMO gap revealed that introducing Tm atom to Si cluster can improve photochemical reactivity of the cluster. The NPA analyses indicated that the 4f electron of Tm atom in TmSi n (n?=?3-10) and their anions do not participate in bonding. The total magnetic moments of TmSi n are mainly provided by the 4f electrons of Tm atom. The dissociation energy of Tm atom from the most stable structure of TmSi n and their anions has been calculated to examine relative stability.

Citation X. Huang; J. Yang.Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi n (n?=?3-10) and their anions with density functional theory.. J Mol Model. 2017;24(1):29. doi:10.1007/s00894-017-3566-7

Related Elements

Thulium

See more Thulium products. Thulium (atomic symbol: Tm, atomic number: 69) is a Block F, Group 3, Period 6 element with an atomic weight of 168.93421. Thulium Bohr ModelThe number of electrons in each of Thulium's shells is [2, 8, 18, 31, 8, 2] and its electron configuration is [Xe]4f136s2. The thulium atom has a radius of 176 pm and a Van der Waals radius of 227 pm.Elemental Thulium Picture In its elemental form, thulium has a silvery-gray appearance. Thulium is representative of the other lanthanides (rare earths) and similar in chemistry to yttrium. It is the least abundant of the rare earth elements. Thulium emits blue upon excitation, and is used in flat panel screens that depend critically on bright blue emitters. Thulium was discovered and first isolated by Per Teodor Cleve in 1879. It is named after "Thule," which is the ancient name of Scandinavia.

Silicon

See more Silicon products. Silicon (atomic symbol: Si, atomic number: 14) is a Block P, Group 14, Period 3 element with an atomic weight of 28.085. Silicon Bohr MoleculeThe number of electrons in each of Silicon's shells is 2, 8, 4 and its electron configuration is [Ne] 3s2 3p2. The silicon atom has a radius of 111 pm and a Van der Waals radius of 210 pm. Silicon was discovered and first isolated by Jöns Jacob Berzelius in 1823. Silicon makes up 25.7% of the earth's crust, by weight, and is the second most abundant element, exceeded only by oxygen. The metalloid is rarely found in pure crystal form and is usually produced from the iron-silicon alloy ferrosilicon. Elemental SiliconSilica (or silicon dioxide), as sand, is a principal ingredient of glass, one of the most inexpensive of materials with excellent mechanical, optical, thermal, and electrical properties. Ultra high purity silicon can be doped with boron, gallium, phosphorus, or arsenic to produce silicon for use in transistors, solar cells, rectifiers, and other solid-state devices which are used extensively in the electronics industry.The name Silicon originates from the Latin word silex which means flint or hard stone.